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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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).