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

C21H22ClN3O — CID 92901542

IUPAC(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN3O/c1-3-19-20-15(14-7-4-5-9-18(14)23-20)11-12-25(19)21(26)24-17-10-6-8-16(22)13(17)2/h4-10,19,23H,3,11-12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyRXZCTEKBMJDYGL-IBGZPJMESA-N
MW367.88 g/mol
LogP5.67
Rot. Bonds2

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

(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92901542) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92901542
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN3O/c1-3-19-20-15(14-7-4-5-9-18(14)23-20)11-12-25(19)21(26)24-17-10-6-8-16(22)13(17)2/h4-10,19,23H,3,11-12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyRXZCTEKBMJDYGL-IBGZPJMESA-N
XLogP5.67
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.67
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

N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920755
1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 45106307
N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920705
N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 44533104
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920790
N-(3-chloro-2-methylphenyl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203629
(1R)-N-(2-fluorophenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745420
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-(2-chloro-6-methoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 2741755
N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920810
(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502306

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92901542) is (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is RXZCTEKBMJDYGL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-3-19-20-15(14-7-4-5-9-18(14)23-20)11-12-25(19)21(26)24-17-10-6-8-16(22)13(17)2/h4-10,19,23H,3,11-12H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92901542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).