2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile

C26H19N3O — CID 171989629

IUPAC2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile
SMILESN#CC1c2c(n(Cc3ccccc3)c3ccccc23)C=CN1C(=O)c1ccccc1
InChIInChI=1S/C26H19N3O/c27-17-24-25-21-13-7-8-14-22(21)29(18-19-9-3-1-4-10-19)23(25)15-16-28(24)26(30)20-11-5-2-6-12-20/h1-16,24H,18H2
InChIKeyBLGOCQXVDXTNRY-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.38
Rot. Bonds3

About 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile

2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile (PubChem CID 171989629) has the molecular formula C26H19N3O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile
PubChem CID171989629
Molecular FormulaC26H19N3O
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Name2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile
SMILESN#CC1c2c(n(Cc3ccccc3)c3ccccc23)C=CN1C(=O)c1ccccc1
InChIInChI=1S/C26H19N3O/c27-17-24-25-21-13-7-8-14-22(21)29(18-19-9-3-1-4-10-19)23(25)15-16-28(24)26(30)20-11-5-2-6-12-20/h1-16,24H,18H2
InChIKeyBLGOCQXVDXTNRY-UHFFFAOYSA-N
XLogP5.38
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 10566218
2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile
CID 12759034
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one
CID 76531733
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
CID 143390976
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
5-benzyl-8-chlorophenanthridin-6-one
CID 71506154
1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile?
The IUPAC name of 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile (CID 171989629) is 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile.
What is the SMILES notation for 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile?
The canonical SMILES for 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile is N#CC1c2c(n(Cc3ccccc3)c3ccccc23)C=CN1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile?
The InChIKey is BLGOCQXVDXTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O/c27-17-24-25-21-13-7-8-14-22(21)29(18-19-9-3-1-4-10-19)23(25)15-16-28(24)26(30)20-11-5-2-6-12-20/h1-16,24H,18H2.
What are the key properties of 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile?
2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile is sourced from PubChem (CID 171989629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).