3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline

C31H25ClN4 — CID 11855082

IUPAC3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline
SMILESCn1c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)cc2ccccc21
InChIInChI=1S/C31H25ClN4/c1-36-25(19-22-11-5-6-16-29(22)36)20-33-24-13-7-12-23(18-24)30-26-14-8-15-27(32)31(26)35-34-28(30)17-21-9-3-2-4-10-21/h2-16,18-19,33H,17,20H2,1H3
InChIKeyVFJCBPIZXGHCID-UHFFFAOYSA-N
MW489.02 g/mol
LogP7.64
Rot. Bonds6

About 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline

3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline (PubChem CID 11855082) has the molecular formula C31H25ClN4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline
PubChem CID11855082
Molecular FormulaC31H25ClN4
Molecular Weight489.02 g/mol
Exact Mass488.18
IUPAC Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline
SMILESCn1c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)cc2ccccc21
InChIInChI=1S/C31H25ClN4/c1-36-25(19-22-11-5-6-16-29(22)36)20-33-24-13-7-12-23(18-24)30-26-14-8-15-27(32)31(26)35-34-28(30)17-21-9-3-2-4-10-21/h2-16,18-19,33H,17,20H2,1H3
InChIKeyVFJCBPIZXGHCID-UHFFFAOYSA-N
XLogP7.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline (CID 11855082) is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline.
What is the SMILES notation for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The canonical SMILES for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline is Cn1c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)cc2ccccc21.
What is the InChIKey of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The InChIKey is VFJCBPIZXGHCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4/c1-36-25(19-22-11-5-6-16-29(22)36)20-33-24-13-7-12-23(18-24)30-26-14-8-15-27(32)31(26)35-34-28(30)17-21-9-3-2-4-10-21/h2-16,18-19,33H,17,20H2,1H3.
What are the key properties of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline has a molecular weight of 489.02 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[(1-methylindol-2-yl)methyl]aniline is sourced from PubChem (CID 11855082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).