(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C22H25N3O — CID 92706530

IUPAC(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25N3O/c1-3-13-23-22(26)25-14-12-18-17-6-4-5-7-19(17)24-20(18)21(25)16-10-8-15(2)9-11-16/h4-11,21,24H,3,12-14H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyKYMYAOPSJWNNOI-NRFANRHFSA-N
MW347.46 g/mol
LogP4.54
Rot. Bonds3

About (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92706530) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92706530
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25N3O/c1-3-13-23-22(26)25-14-12-18-17-6-4-5-7-19(17)24-20(18)21(25)16-10-8-15(2)9-11-16/h4-11,21,24H,3,12-14H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyKYMYAOPSJWNNOI-NRFANRHFSA-N
XLogP4.54
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920759
1-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920815
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920755
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745392
(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 46227700
N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920790
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92706530) is (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is KYMYAOPSJWNNOI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O/c1-3-13-23-22(26)25-14-12-18-17-6-4-5-7-19(17)24-20(18)21(25)16-10-8-15(2)9-11-16/h4-11,21,24H,3,12-14H2,1-2H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92706530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).