1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid

C13H14N2O2 — CID 19868835

IUPAC1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESO=C(O)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O2/c16-13(17)10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10,14-15H,5-7H2,(H,16,17)
InChIKeyQRDPFJCAKWNQMT-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.48
Rot. Bonds1

About 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 19868835) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID19868835
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESO=C(O)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O2/c16-13(17)10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10,14-15H,5-7H2,(H,16,17)
InChIKeyQRDPFJCAKWNQMT-UHFFFAOYSA-N
XLogP1.48
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 66641029
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 151401798
N-naphthalen-1-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 70031753
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
CID 11772200
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid (CID 19868835) is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid is O=C(O)C1CNCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is QRDPFJCAKWNQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10,14-15H,5-7H2,(H,16,17).
What are the key properties of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid?
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 19868835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).