2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one

C25H19N3O — CID 135419127

IUPAC2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19N3O/c1-17-7-6-8-19(15-17)28-24(27-23-12-5-3-10-21(23)25(28)29)14-13-18-16-26-22-11-4-2-9-20(18)22/h2-16,26H,1H3/b14-13+
InChIKeyNRCIVLRXSIPAOZ-BUHFOSPRSA-N
MW377.45 g/mol
LogP5.35
Rot. Bonds3

About 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one

2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 135419127) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID135419127
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19N3O/c1-17-7-6-8-19(15-17)28-24(27-23-12-5-3-10-21(23)25(28)29)14-13-18-16-26-22-11-4-2-9-20(18)22/h2-16,26H,1H3/b14-13+
InChIKeyNRCIVLRXSIPAOZ-BUHFOSPRSA-N
XLogP5.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 34863

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one (CID 135419127) is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is NRCIVLRXSIPAOZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H19N3O/c1-17-7-6-8-19(15-17)28-24(27-23-12-5-3-10-21(23)25(28)29)14-13-18-16-26-22-11-4-2-9-20(18)22/h2-16,26H,1H3/b14-13+.
What are the key properties of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 377.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 135419127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).