CAS RN: 1120334-30-6
ethyl 7-nitro-2-phenyl-1H-indole-5-carboxylate（WS205157）
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250830 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1120334-30-6
- Purity/Analytical Methods: >99.0%
1120334-30-6 / ethyl 7-nitro-2-phenyl-1H-indole-5-carboxylate
ethyl 7-nitro-2-phenyl-1H-indole-5-carboxylate | MFCD31652813 | C17H14N2O4
Basic Information
CAS
1120334-30-6
Multi CAS
No
Molecular Formula
C17H14N2O4
Molecular Weight
310.300000
Exact Mass
310.095357
SMILES
CCOC(=O)C1=CC(=C2C(=C1)C=C(N2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O4/c1-2-23-17(20)13-8-12-9-14(11-6-4-3-5-7-11)18-16(12)15(10-13)19(21)22/h3-10,18H,2H2,1H3
InChIKey
ZDSJBFGCCFUSDK-UHFFFAOYSA-N
Synonyms
ethyl 7-nitro-2-phenyl-1H-indole-5-carboxylate
MFCD31652813
C17H14N2O4
SCHEMBL3004155
ZDSJBFGCCFUSDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.35
TPSA
85.23
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
3.8
Consensus LogP
3.73
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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