ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate

C24H20N2O4 — CID 10501153

IUPACethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-2-30-24(27)23-22(19-15-18(26(28)29)13-14-20(19)25-23)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21,25H,2H2,1H3
InChIKeyZZZSZPNFNNYOEA-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.43
Rot. Bonds6

About ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate

ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate (PubChem CID 10501153) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
PubChem CID10501153
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Nameethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-2-30-24(27)23-22(19-15-18(26(28)29)13-14-20(19)25-23)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21,25H,2H2,1H3
InChIKeyZZZSZPNFNNYOEA-UHFFFAOYSA-N
XLogP5.43
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
CID 10090850
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate (CID 10501153) is ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate?
The InChIKey is ZZZSZPNFNNYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-2-30-24(27)23-22(19-15-18(26(28)29)13-14-20(19)25-23)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21,25H,2H2,1H3.
What are the key properties of ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate?
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 10501153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).