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CAS 1027081-37-3 7-Nitro-1H-indole-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1027081-37-3

7-Nitro-1H-indole-3-carboxylic acid methyl ester

  • Product code: SSC-004034
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1027081-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

1027081-37-3 / methyl 7-nitro-1H-indole-3-carboxylate

Methyl 7-nitro-1H-indole-3-carboxylate | 7-NITRO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER | Methyl 7-Nitroindole-3-carboxylate

Standard CAS: 1027081-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027081-37-3
Multi CAS
No
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
SMILES
COC(=O)C1=CNC2=C1C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O4/c1-16-10(13)7-5-11-9-6(7)3-2-4-8(9)12(14)15/h2-5,11H,1H3
InChIKey
DPVZLQDJENBUSQ-UHFFFAOYSA-N
Synonyms
Methyl 7-nitro-1H-indole-3-carboxylate 7-NITRO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER Methyl 7-Nitroindole-3-carboxylate MFCD09836017 AC2733

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.29
TPSA
85.23

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
2.4
Consensus LogP
1.97
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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