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

C13H15N3O — CID 66641029

IUPAC1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
SMILESNC(=O)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H15N3O/c14-13(17)10-7-15-6-5-9-8-3-1-2-4-11(8)16-12(9)10/h1-4,10,15-16H,5-7H2,(H2,14,17)
InChIKeyCPIPLAWINNDLAV-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.88
Rot. Bonds1

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

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide (PubChem CID 66641029) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
PubChem CID66641029
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
SMILESNC(=O)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H15N3O/c14-13(17)10-7-15-6-5-9-8-3-1-2-4-11(8)16-12(9)10/h1-4,10,15-16H,5-7H2,(H2,14,17)
InChIKeyCPIPLAWINNDLAV-UHFFFAOYSA-N
XLogP0.88
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.88
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-carboxylic acid
CID 19868835
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
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
N-naphthalen-1-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 70031753
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
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
(2Z)-2-(2,3,4,9-tetrahydropyrido[3,4-b]indol-1-ylidene)propanamide
CID 24852329
1-methyl-2,3,4,9-tetrahydro-1H-carbazole-4-carboxamide
CID 140998419
(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
CID 10803060

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide (CID 66641029) is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide.
What is the SMILES notation for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The canonical SMILES for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide is NC(=O)C1CNCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The InChIKey is CPIPLAWINNDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-13(17)10-7-15-6-5-9-8-3-1-2-4-11(8)16-12(9)10/h1-4,10,15-16H,5-7H2,(H2,14,17).
What are the key properties of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 0.88, 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-carboxamide is sourced from PubChem (CID 66641029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).