3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

C32H29BrN4O3 — CID 126332252

IUPAC3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C32H29BrN4O3/c1-20-27(25-12-5-6-13-29(25)36(20)19-21-8-7-11-23(16-21)32(39)40)18-34-37-30(22-9-3-2-4-10-22)35-28-15-14-24(33)17-26(28)31(37)38/h5-8,11-18,22H,2-4,9-10,19H2,1H3,(H,39,40)
InChIKeyGWIXTFLJEVAQKJ-UHFFFAOYSA-N
MW597.51 g/mol
LogP7.10
Rot. Bonds6

About 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 126332252) has the molecular formula C32H29BrN4O3 and a molecular weight of 597.51 g/mol. Its IUPAC name is 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
PubChem CID126332252
Molecular FormulaC32H29BrN4O3
Molecular Weight597.51 g/mol
Exact Mass596.14
IUPAC Name3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C32H29BrN4O3/c1-20-27(25-12-5-6-13-29(25)36(20)19-21-8-7-11-23(16-21)32(39)40)18-34-37-30(22-9-3-2-4-10-22)35-28-15-14-24(33)17-26(28)31(37)38/h5-8,11-18,22H,2-4,9-10,19H2,1H3,(H,39,40)
InChIKeyGWIXTFLJEVAQKJ-UHFFFAOYSA-N
XLogP7.10
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 57.10
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

6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126326344
6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126316993
4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126309921
2-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291997
2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126307571
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
CID 126296511
methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126321420
6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291393
4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126319550
3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126318159
3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
CID 126292046

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 126332252) is 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
The InChIKey is GWIXTFLJEVAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN4O3/c1-20-27(25-12-5-6-13-29(25)36(20)19-21-8-7-11-23(16-21)32(39)40)18-34-37-30(22-9-3-2-4-10-22)35-28-15-14-24(33)17-26(28)31(37)38/h5-8,11-18,22H,2-4,9-10,19H2,1H3,(H,39,40).
What are the key properties of 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 597.51 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126332252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).