ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C24H24N2O5 — CID 66641031

IUPACethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccc(C(=O)OC)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H24N2O5/c1-3-31-24(29)19-14-26(22(27)15-8-10-16(11-9-15)23(28)30-2)13-12-18-17-6-4-5-7-20(17)25-21(18)19/h4-11,19,25H,3,12-14H2,1-2H3
InChIKeyJUHFRNFDCFNFMF-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66641031) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66641031
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccc(C(=O)OC)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H24N2O5/c1-3-31-24(29)19-14-26(22(27)15-8-10-16(11-9-15)23(28)30-2)13-12-18-17-6-4-5-7-20(17)25-21(18)19/h4-11,19,25H,3,12-14H2,1-2H3
InChIKeyJUHFRNFDCFNFMF-UHFFFAOYSA-N
XLogP3.30
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(1,3-benzodioxole-5-carbonyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640451
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 137348838
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
CID 66641155
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
CID 11798984
CID 11798984
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66641031) is ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1CN(C(=O)c2ccc(C(=O)OC)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is JUHFRNFDCFNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-31-24(29)19-14-26(22(27)15-8-10-16(11-9-15)23(28)30-2)13-12-18-17-6-4-5-7-20(17)25-21(18)19/h4-11,19,25H,3,12-14H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66641031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).