6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C19H25ClN4O2 — CID 42571676

IUPAC6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)CCNC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C19H25ClN4O2/c1-12(2)5-7-21-18(25)10-22-19(26)24-8-6-14-15-9-13(20)3-4-16(15)23-17(14)11-24/h3-4,9,12,23H,5-8,10-11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVVUKWKVPUJPHDT-UHFFFAOYSA-N
MW376.89 g/mol
LogP3.05
Rot. Bonds5

About 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42571676) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42571676
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)CCNC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C19H25ClN4O2/c1-12(2)5-7-21-18(25)10-22-19(26)24-8-6-14-15-9-13(20)3-4-16(15)23-17(14)11-24/h3-4,9,12,23H,5-8,10-11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVVUKWKVPUJPHDT-UHFFFAOYSA-N
XLogP3.05
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569414
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570456
6-chloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570450
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 42535556
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29137206
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42571676) is 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC(C)CCNC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is VVUKWKVPUJPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c1-12(2)5-7-21-18(25)10-22-19(26)24-8-6-14-15-9-13(20)3-4-16(15)23-17(14)11-24/h3-4,9,12,23H,5-8,10-11H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 376.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42571676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).