N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C16H21N3O — CID 13129434

IUPACN-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCCCCNC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C16H21N3O/c1-2-3-8-17-16(20)14-9-12-11-6-4-5-7-13(11)19-15(12)10-18-14/h4-7,14,18-19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyGNKKKVSJXZBDNY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.10
Rot. Bonds4

About N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 13129434) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID13129434
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCCCCNC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C16H21N3O/c1-2-3-8-17-16(20)14-9-12-11-6-4-5-7-13(11)19-15(12)10-18-14/h4-7,14,18-19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyGNKKKVSJXZBDNY-UHFFFAOYSA-N
XLogP2.10
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
(3R)-N-hexyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925503
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 122203819
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 145074670
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
CID 67917373
1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183175
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 46242193

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 13129434) is N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CCCCNC(=O)C1Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is GNKKKVSJXZBDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-3-8-17-16(20)14-9-12-11-6-4-5-7-13(11)19-15(12)10-18-14/h4-7,14,18-19H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 13129434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).