ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C22H22N2O3 — CID 66640158

IUPACethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1ccc(-c3cccc(OC)c3)cc21
InChIInChI=1S/C22H22N2O3/c1-3-27-22(25)19-13-23-10-9-17-18-12-15(7-8-20(18)24-21(17)19)14-5-4-6-16(11-14)26-2/h4-8,11-13,23-24H,3,9-10H2,1-2H3
InChIKeySSCVDRPJPXMESY-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.89
Rot. Bonds4

About ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 66640158) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID66640158
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1ccc(-c3cccc(OC)c3)cc21
InChIInChI=1S/C22H22N2O3/c1-3-27-22(25)19-13-23-10-9-17-18-12-15(7-8-20(18)24-21(17)19)14-5-4-6-16(11-14)26-2/h4-8,11-13,23-24H,3,9-10H2,1-2H3
InChIKeySSCVDRPJPXMESY-UHFFFAOYSA-N
XLogP3.89
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 66640507
ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640253
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640912
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
ethyl 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 23282732
ethyl 6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490254
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
2,7-bis(3-methoxyphenyl)-9H-carbazole
CID 141312734

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 66640158) is ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CNCCc2c1[nH]c1ccc(-c3cccc(OC)c3)cc21.
What is the InChIKey of ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is SSCVDRPJPXMESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-27-22(25)19-13-23-10-9-17-18-12-15(7-8-20(18)24-21(17)19)14-5-4-6-16(11-14)26-2/h4-8,11-13,23-24H,3,9-10H2,1-2H3.
What are the key properties of ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).