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

C23H21ClN2O3 — CID 10386768

IUPACethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
InChIKeyKGLPNKZEJPFLFT-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.98
Rot. Bonds3

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

ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 10386768) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID10386768
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
InChIKeyKGLPNKZEJPFLFT-UHFFFAOYSA-N
XLogP4.98
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 ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 10386768) is ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is KGLPNKZEJPFLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-chlorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 4.98, 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-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 10386768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).