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CAS 10553-09-0 5-Methyl-7-nitroindole molecular structure lightbox
CAS RN: 10553-09-0

5-Methyl-7-nitroindole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS10553-09-0
  • Purity/Analytical Methods: >99.0%
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10553-09-0 / 5-methyl-7-nitro-1H-indole

5-methyl-7-nitro-1H-indole | MFCD18427093 | SCHEMBL2768545

Standard CAS: 10553-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10553-09-0
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CC1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2
InChI
InChI=1S/C9H8N2O2/c1-6-4-7-2-3-10-9(7)8(5-6)11(12)13/h2-5,10H,1H3
InChIKey
GWNRCDPHHKVJTP-UHFFFAOYSA-N
Synonyms
5-methyl-7-nitro-1H-indole MFCD18427093 SCHEMBL2768545 SCHEMBL27809787 DTXSID201311597

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.69
TPSA
58.93

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

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

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