ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C24H23ClN2O3 — CID 10477364

IUPACethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H23ClN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3
InChIKeyOSEILIMCSUKCSZ-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.16
Rot. Bonds3

About ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 10477364) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID10477364
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Nameethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H23ClN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3
InChIKeyOSEILIMCSUKCSZ-UHFFFAOYSA-N
XLogP5.16
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
ethyl 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10480538
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 91449324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 10477364) is ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is OSEILIMCSUKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 10477364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).