2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one

C27H22N4O4 — CID 2880243

IUPAC2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCOc1ccc2c(c1)c(C=Cc1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)c(C)n2C
InChIInChI=1S/C27H22N4O4/c1-17-21(23-16-20(35-3)12-14-25(23)29(17)2)13-15-26-28-24-7-5-4-6-22(24)27(32)30(26)18-8-10-19(11-9-18)31(33)34/h4-16H,1-3H3
InChIKeyRMDQHEFRILNCBC-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one

2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 2880243) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID2880243
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCOc1ccc2c(c1)c(C=Cc1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)c(C)n2C
InChIInChI=1S/C27H22N4O4/c1-17-21(23-16-20(35-3)12-14-25(23)29(17)2)13-15-26-28-24-7-5-4-6-22(24)27(32)30(26)18-8-10-19(11-9-18)31(33)34/h4-16H,1-3H3
InChIKeyRMDQHEFRILNCBC-UHFFFAOYSA-N
XLogP5.27
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-methylquinazolin-4-one
CID 2880240
3-(3-hydroxypropyl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 2966521
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
3-(5-nitro-2-pyridinyl)-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinazolin-4-one
CID 6435970
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 2880243) is 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is COc1ccc2c(c1)c(C=Cc1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)c(C)n2C.
What is the InChIKey of 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is RMDQHEFRILNCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-21(23-16-20(35-3)12-14-25(23)29(17)2)13-15-26-28-24-7-5-4-6-22(24)27(32)30(26)18-8-10-19(11-9-18)31(33)34/h4-16H,1-3H3.
What are the key properties of 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 466.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 2880243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).