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

C20H21N3O — CID 151401798

IUPACN-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
SMILESO=C(NCc1ccccc1)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H21N3O/c24-20(22-12-14-6-2-1-3-7-14)17-13-21-11-10-16-15-8-4-5-9-18(15)23-19(16)17/h1-9,17,21,23H,10-13H2,(H,22,24)
InChIKeyOWQKOAZJSFLJNG-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.71
Rot. Bonds3

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

N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide (PubChem CID 151401798) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
PubChem CID151401798
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
SMILESO=C(NCc1ccccc1)C1CNCCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H21N3O/c24-20(22-12-14-6-2-1-3-7-14)17-13-21-11-10-16-15-8-4-5-9-18(15)23-19(16)17/h1-9,17,21,23H,10-13H2,(H,22,24)
InChIKeyOWQKOAZJSFLJNG-UHFFFAOYSA-N
XLogP2.71
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.71
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
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 66641029
N-naphthalen-1-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 70031753
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
N-benzylpiperidine-4-carboxamide
CID 3868064
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 131914265
(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide
CID 102510756
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
N-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 11300878

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The IUPAC name of N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide (CID 151401798) is N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide is O=C(NCc1ccccc1)C1CNCCc2c1[nH]c1ccccc21.
What is the InChIKey of N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
The InChIKey is OWQKOAZJSFLJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20(22-12-14-6-2-1-3-7-14)17-13-21-11-10-16-15-8-4-5-9-18(15)23-19(16)17/h1-9,17,21,23H,10-13H2,(H,22,24).
What are the key properties of N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide?
N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide is sourced from PubChem (CID 151401798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).