2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid

C26H26N4O3 — CID 126296511

IUPAC2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H26N4O3/c1-17-21(19-11-6-8-14-23(19)29(17)16-24(31)32)15-27-30-25(18-9-3-2-4-10-18)28-22-13-7-5-12-20(22)26(30)33/h5-8,11-15,18H,2-4,9-10,16H2,1H3,(H,31,32)
InChIKeySHSMMSQOWGTEQK-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.67
Rot. Bonds5

About 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid

2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid (PubChem CID 126296511) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
PubChem CID126296511
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H26N4O3/c1-17-21(19-11-6-8-14-23(19)29(17)16-24(31)32)15-27-30-25(18-9-3-2-4-10-18)28-22-13-7-5-12-20(22)26(30)33/h5-8,11-15,18H,2-4,9-10,16H2,1H3,(H,31,32)
InChIKeySHSMMSQOWGTEQK-UHFFFAOYSA-N
XLogP4.67
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

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-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
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
methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126321420
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126303608
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid (CID 126296511) is 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid is Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is SHSMMSQOWGTEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-21(19-11-6-8-14-23(19)29(17)16-24(31)32)15-27-30-25(18-9-3-2-4-10-18)28-22-13-7-5-12-20(22)26(30)33/h5-8,11-15,18H,2-4,9-10,16H2,1H3,(H,31,32).
What are the key properties of 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid?
2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 126296511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).