2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile

C27H23N3O — CID 12759034

IUPAC2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile
SMILESCC1(C#N)c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23N3O/c1-27(19-28)25-23(16-17-30(27)26(31)21-12-6-3-7-13-21)22-14-8-9-15-24(22)29(25)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3
InChIKeyUTLRBAHVOAFNSH-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.13
Rot. Bonds3

About 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile

2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile (PubChem CID 12759034) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile
PubChem CID12759034
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile
SMILESCC1(C#N)c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23N3O/c1-27(19-28)25-23(16-17-30(27)26(31)21-12-6-3-7-13-21)22-14-8-9-15-24(22)29(25)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3
InChIKeyUTLRBAHVOAFNSH-UHFFFAOYSA-N
XLogP5.13
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile?
The IUPAC name of 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile (CID 12759034) is 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile.
What is the SMILES notation for 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile?
The canonical SMILES for 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile is CC1(C#N)c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile?
The InChIKey is UTLRBAHVOAFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-27(19-28)25-23(16-17-30(27)26(31)21-12-6-3-7-13-21)22-14-8-9-15-24(22)29(25)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3.
What are the key properties of 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile?
2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-9-benzyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carbonitrile is sourced from PubChem (CID 12759034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).