2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one

C27H23N3O2 — CID 5343326

IUPAC2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C27H23N3O2/c1-18-19(20-10-5-7-13-23(20)29(18)2)16-17-26-28-22-12-6-4-11-21(22)27(31)30(26)24-14-8-9-15-25(24)32-3/h4-17H,1-3H3/b17-16+
InChIKeyNCTOKBKKTAGIFM-WUKNDPDISA-N
MW421.50 g/mol
LogP5.36
Rot. Bonds4

About 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one

2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 5343326) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID5343326
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C27H23N3O2/c1-18-19(20-10-5-7-13-23(20)29(18)2)16-17-26-28-22-12-6-4-11-21(22)27(31)30(26)24-14-8-9-15-25(24)32-3/h4-17H,1-3H3/b17-16+
InChIKeyNCTOKBKKTAGIFM-WUKNDPDISA-N
XLogP5.36
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one (CID 5343326) is 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is NCTOKBKKTAGIFM-WUKNDPDISA-N. The full InChI is InChI=1S/C27H23N3O2/c1-18-19(20-10-5-7-13-23(20)29(18)2)16-17-26-28-22-12-6-4-11-21(22)27(31)30(26)24-14-8-9-15-25(24)32-3/h4-17H,1-3H3/b17-16+.
What are the key properties of 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one?
2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 421.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5343326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).