3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid

C33H23F3N4O3 — CID 126292046

IUPAC3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
SMILESCc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C33H23F3N4O3/c1-20-27(25-12-3-5-15-29(25)39(20)19-21-8-6-10-23(16-21)32(42)43)18-37-40-30(22-9-7-11-24(17-22)33(34,35)36)38-28-14-4-2-13-26(28)31(40)41/h2-18H,19H2,1H3,(H,42,43)
InChIKeyPCUBQGUKUQJACP-UHFFFAOYSA-N
MW580.57 g/mol
LogP6.97
Rot. Bonds6

About 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid

3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid (PubChem CID 126292046) has the molecular formula C33H23F3N4O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
PubChem CID126292046
Molecular FormulaC33H23F3N4O3
Molecular Weight580.57 g/mol
Exact Mass580.17
IUPAC Name3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
SMILESCc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C33H23F3N4O3/c1-20-27(25-12-3-5-15-29(25)39(20)19-21-8-6-10-23(16-21)32(42)43)18-37-40-30(22-9-7-11-24(17-22)33(34,35)36)38-28-14-4-2-13-26(28)31(40)41/h2-18H,19H2,1H3,(H,42,43)
InChIKeyPCUBQGUKUQJACP-UHFFFAOYSA-N
XLogP6.97
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
CID 126293032
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-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295563
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126290998
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301504
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126301800
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405597

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid (CID 126292046) is 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid is Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is PCUBQGUKUQJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N4O3/c1-20-27(25-12-3-5-15-29(25)39(20)19-21-8-6-10-23(16-21)32(42)43)18-37-40-30(22-9-7-11-24(17-22)33(34,35)36)38-28-14-4-2-13-26(28)31(40)41/h2-18H,19H2,1H3,(H,42,43).
What are the key properties of 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid?
3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 580.57 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126292046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).