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

C20H20N4O3 — CID 42506966

IUPACN-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1cccc(O)c1
InChIInChI=1S/C20H20N4O3/c25-14-5-3-4-13(10-14)22-19(26)11-21-20(27)24-9-8-16-15-6-1-2-7-17(15)23-18(16)12-24/h1-7,10,23,25H,8-9,11-12H2,(H,21,27)(H,22,26)
InChIKeyNBRPHDHLLJQFQQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.58
Rot. Bonds3

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

N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42506966) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42506966
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1cccc(O)c1
InChIInChI=1S/C20H20N4O3/c25-14-5-3-4-13(10-14)22-19(26)11-21-20(27)24-9-8-16-15-6-1-2-7-17(15)23-18(16)12-24/h1-7,10,23,25H,8-9,11-12H2,(H,21,27)(H,22,26)
InChIKeyNBRPHDHLLJQFQQ-UHFFFAOYSA-N
XLogP2.58
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506552
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
N-phenyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113540
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42571676
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42506966) is N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1cccc(O)c1.
What is the InChIKey of N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is NBRPHDHLLJQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-14-5-3-4-13(10-14)22-19(26)11-21-20(27)24-9-8-16-15-6-1-2-7-17(15)23-18(16)12-24/h1-7,10,23,25H,8-9,11-12H2,(H,21,27)(H,22,26).
What are the key properties of N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42506966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).