2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

C29H27N3O2 — CID 23606618

IUPAC2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1c(/C=C/c2nc3ccccc3c(=O)n2CCCO)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H27N3O2/c1-21-23(24-12-6-8-15-27(24)32(21)20-22-10-3-2-4-11-22)16-17-28-30-26-14-7-5-13-25(26)29(34)31(28)18-9-19-33/h2-8,10-17,33H,9,18-20H2,1H3/b17-16+
InChIKeyJEHPEZKRTYNRCN-WUKNDPDISA-N
MW449.55 g/mol
LogP5.26
Rot. Bonds7

About 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 23606618) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID23606618
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1c(/C=C/c2nc3ccccc3c(=O)n2CCCO)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H27N3O2/c1-21-23(24-12-6-8-15-27(24)32(21)20-22-10-3-2-4-11-22)16-17-28-30-26-14-7-5-13-25(26)29(34)31(28)18-9-19-33/h2-8,10-17,33H,9,18-20H2,1H3/b17-16+
InChIKeyJEHPEZKRTYNRCN-WUKNDPDISA-N
XLogP5.26
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one 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 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 23606618) is 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one is Cc1c(/C=C/c2nc3ccccc3c(=O)n2CCCO)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is JEHPEZKRTYNRCN-WUKNDPDISA-N. The full InChI is InChI=1S/C29H27N3O2/c1-21-23(24-12-6-8-15-27(24)32(21)20-22-10-3-2-4-11-22)16-17-28-30-26-14-7-5-13-25(26)29(34)31(28)18-9-19-33/h2-8,10-17,33H,9,18-20H2,1H3/b17-16+.
What are the key properties of 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 449.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 23606618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).