4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile

C25H19N3O — CID 25217360

IUPAC4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
InChIInChI=1S/C25H19N3O/c26-16-17-10-12-19(13-11-17)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)18-6-2-1-3-7-18/h1-13,24,27H,14-15H2
InChIKeyQYUVIUFCULUIBC-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.83
Rot. Bonds2

About 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile

4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile (PubChem CID 25217360) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
PubChem CID25217360
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
InChIInChI=1S/C25H19N3O/c26-16-17-10-12-19(13-11-17)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)18-6-2-1-3-7-18/h1-13,24,27H,14-15H2
InChIKeyQYUVIUFCULUIBC-UHFFFAOYSA-N
XLogP4.83
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
CID 1253612
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile?
The IUPAC name of 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile (CID 25217360) is 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile.
What is the SMILES notation for 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile?
The canonical SMILES for 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1.
What is the InChIKey of 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile?
The InChIKey is QYUVIUFCULUIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O/c26-16-17-10-12-19(13-11-17)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)18-6-2-1-3-7-18/h1-13,24,27H,14-15H2.
What are the key properties of 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile?
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile has a molecular weight of 377.45 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile is sourced from PubChem (CID 25217360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).