3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

C31H23ClN4O — CID 126405597

IUPAC3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C31H23ClN4O/c1-21-26(24-14-7-10-18-29(24)35(21)20-23-13-5-8-16-27(23)32)19-33-36-30(22-11-3-2-4-12-22)34-28-17-9-6-15-25(28)31(36)37/h2-19H,20H2,1H3
InChIKeyBXQGOCWHHKMKGI-UHFFFAOYSA-N
MW503.01 g/mol
LogP6.91
Rot. Bonds5

About 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405597) has the molecular formula C31H23ClN4O and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405597
Molecular FormulaC31H23ClN4O
Molecular Weight503.01 g/mol
Exact Mass502.16
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C31H23ClN4O/c1-21-26(24-14-7-10-18-29(24)35(21)20-23-13-5-8-16-27(23)32)19-33-36-30(22-11-3-2-4-12-22)34-28-17-9-6-15-25(28)31(36)37/h2-19H,20H2,1H3
InChIKeyBXQGOCWHHKMKGI-UHFFFAOYSA-N
XLogP6.91
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294075
3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126297443
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9238775
3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
CID 126292046
ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
CID 126293032
2-(1-benzofuran-2-yl)-3-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126306603
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
(1R,2S,6R,7R)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124920533
(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51689577
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126313537

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405597) is 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is BXQGOCWHHKMKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O/c1-21-26(24-14-7-10-18-29(24)35(21)20-23-13-5-8-16-27(23)32)19-33-36-30(22-11-3-2-4-12-22)34-28-17-9-6-15-25(28)31(36)37/h2-19H,20H2,1H3.
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 503.01 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).