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

C24H19F2N3O — CID 92745415

IUPAC(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H19F2N3O/c25-16-7-5-15(6-8-16)23-22-20(19-3-1-2-4-21(19)28-22)13-14-29(23)24(30)27-18-11-9-17(26)10-12-18/h1-12,23,28H,13-14H2,(H,27,30)/t23-/m0/s1
InChIKeyJCRQRQGJRWCXNB-QHCPKHFHSA-N
MW403.43 g/mol
LogP5.63
Rot. Bonds2

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

(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92745415) has the molecular formula C24H19F2N3O and a molecular weight of 403.43 g/mol. Its IUPAC name is (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92745415
Molecular FormulaC24H19F2N3O
Molecular Weight403.43 g/mol
Exact Mass403.15
IUPAC Name(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H19F2N3O/c25-16-7-5-15(6-8-16)23-22-20(19-3-1-2-4-21(19)28-22)13-14-29(23)24(30)27-18-11-9-17(26)10-12-18/h1-12,23,28H,13-14H2,(H,27,30)/t23-/m0/s1
InChIKeyJCRQRQGJRWCXNB-QHCPKHFHSA-N
XLogP5.63
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.63
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-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920780
(1R)-N-(2-fluorophenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745420
N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759140
N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920790
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
(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
methyl 4-chloro-2-[[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745414

Frequently Asked Questions

What is the IUPAC name of (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92745415) is (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is JCRQRQGJRWCXNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F2N3O/c25-16-7-5-15(6-8-16)23-22-20(19-3-1-2-4-21(19)28-22)13-14-29(23)24(30)27-18-11-9-17(26)10-12-18/h1-12,23,28H,13-14H2,(H,27,30)/t23-/m0/s1.
What are the key properties of (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92745415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).