ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C23H22N2O3 — CID 66640504

IUPACethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)CCc2c1[nH]c1c(C)cccc21
InChIInChI=1S/C23H22N2O3/c1-3-28-23(27)19-14-25(22(26)16-9-5-4-6-10-16)13-12-18-17-11-7-8-15(2)20(17)24-21(18)19/h4-11,14,24H,3,12-13H2,1-2H3
InChIKeyGPBWIRGUQTYGKK-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.08
Rot. Bonds3

About ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640504) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640504
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Nameethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)CCc2c1[nH]c1c(C)cccc21
InChIInChI=1S/C23H22N2O3/c1-3-28-23(27)19-14-25(22(26)16-9-5-4-6-10-16)13-12-18-17-11-7-8-15(2)20(17)24-21(18)19/h4-11,14,24H,3,12-13H2,1-2H3
InChIKeyGPBWIRGUQTYGKK-UHFFFAOYSA-N
XLogP4.08
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640504) is ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)CCc2c1[nH]c1c(C)cccc21.
What is the InChIKey of ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is GPBWIRGUQTYGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-3-28-23(27)19-14-25(22(26)16-9-5-4-6-10-16)13-12-18-17-11-7-8-15(2)20(17)24-21(18)19/h4-11,14,24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).