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

C24H16N4O3 — CID 135439013

IUPAC2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N4O3/c29-24-20-6-2-4-8-22(20)26-23(27(24)17-10-12-18(13-11-17)28(30)31)14-9-16-15-25-21-7-3-1-5-19(16)21/h1-15,25H/b14-9+
InChIKeyQFBSTUWWRSFDJH-NTEUORMPSA-N
MW408.42 g/mol
LogP4.95
Rot. Bonds4

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

2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 135439013) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID135439013
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N4O3/c29-24-20-6-2-4-8-22(20)26-23(27(24)17-10-12-18(13-11-17)28(30)31)14-9-16-15-25-21-7-3-1-5-19(16)21/h1-15,25H/b14-9+
InChIKeyQFBSTUWWRSFDJH-NTEUORMPSA-N
XLogP4.95
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Indoramin
CID 33625
Rutaecarpine
CID 65752
7,8-Dehydrorutaecarpine
CID 148756
Fumiquinazoline F
CID 10089772
Evodiamine, derivative of
CID 156372
Fiscalin B
CID 10091548
N-(p-methylbenzyl)-5-nitroindol-3-ylglyoxylamide
CID 16124785
Bz(4-NO2)-Phe-Gly-Leu-Arg-Trp-NH2
CID 16735568
3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
CID 146266925
1H-indol-3-yl(4-phenylpiperazino)methanone
CID 1485570
ST4130820
CID 335141
Fumiquinazoline G
CID 10247811

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 135439013) is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is QFBSTUWWRSFDJH-NTEUORMPSA-N. The full InChI is InChI=1S/C24H16N4O3/c29-24-20-6-2-4-8-22(20)26-23(27(24)17-10-12-18(13-11-17)28(30)31)14-9-16-15-25-21-7-3-1-5-19(16)21/h1-15,25H/b14-9+.
What are the key properties of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 408.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 135439013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).