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

C24H24N2O4 — CID 11292616

IUPACethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H24N2O4/c1-4-30-24(28)19-14-26(23(27)16-9-11-17(29-3)12-10-16)13-15(2)21-18-7-5-6-8-20(18)25-22(19)21/h5-12,14-15,25H,4,13H2,1-3H3
InChIKeyCBDVUOINKZEDHQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.34
Rot. Bonds4

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

ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 11292616) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID11292616
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H24N2O4/c1-4-30-24(28)19-14-26(23(27)16-9-11-17(29-3)12-10-16)13-15(2)21-18-7-5-6-8-20(18)25-22(19)21/h5-12,14-15,25H,4,13H2,1-3H3
InChIKeyCBDVUOINKZEDHQ-UHFFFAOYSA-N
XLogP4.34
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 11292616) is ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is CBDVUOINKZEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-4-30-24(28)19-14-26(23(27)16-9-11-17(29-3)12-10-16)13-15(2)21-18-7-5-6-8-20(18)25-22(19)21/h5-12,14-15,25H,4,13H2,1-3H3.
What are the key properties of ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxybenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 11292616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).