ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C23H21ClN2O3 — CID 66641043

IUPACethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(28)19-13-26(22(27)16-9-8-15(24)12-14(16)2)11-10-18-17-6-4-5-7-20(17)25-21(18)19/h4-9,12-13,25H,3,10-11H2,1-2H3
InChIKeyAWHQCCLZAVKHHT-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.73
Rot. Bonds3

About ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66641043) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66641043
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(28)19-13-26(22(27)16-9-8-15(24)12-14(16)2)11-10-18-17-6-4-5-7-20(17)25-21(18)19/h4-9,12-13,25H,3,10-11H2,1-2H3
InChIKeyAWHQCCLZAVKHHT-UHFFFAOYSA-N
XLogP4.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-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

propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640407
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640884
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66641043) is ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2C)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is AWHQCCLZAVKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-3-29-23(28)19-13-26(22(27)16-9-8-15(24)12-14(16)2)11-10-18-17-6-4-5-7-20(17)25-21(18)19/h4-9,12-13,25H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66641043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).