3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C25H22N4O4 — CID 171934294

IUPAC3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc2[nH]cc(CCN3C(=O)c4ccccc4NC3c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C25H22N4O4/c1-33-19-9-10-22-21(14-19)17(15-26-22)11-12-28-24(16-5-4-6-18(13-16)29(31)32)27-23-8-3-2-7-20(23)25(28)30/h2-10,13-15,24,26-27H,11-12H2,1H3
InChIKeyPNAUNGVVJGMHQH-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.89
Rot. Bonds6

About 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 171934294) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID171934294
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc2[nH]cc(CCN3C(=O)c4ccccc4NC3c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C25H22N4O4/c1-33-19-9-10-22-21(14-19)17(15-26-22)11-12-28-24(16-5-4-6-18(13-16)29(31)32)27-23-8-3-2-7-20(23)25(28)30/h2-10,13-15,24,26-27H,11-12H2,1H3
InChIKeyPNAUNGVVJGMHQH-UHFFFAOYSA-N
XLogP4.89
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
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

2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
2-(3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 51172490
(4R)-3-(furan-2-yl)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 51718753
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 2888394
(2S)-2-(3,5-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007084
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 171934294) is 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1ccc2[nH]cc(CCN3C(=O)c4ccccc4NC3c3cccc([N+](=O)[O-])c3)c2c1.
What is the InChIKey of 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is PNAUNGVVJGMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-19-9-10-22-21(14-19)17(15-26-22)11-12-28-24(16-5-4-6-18(13-16)29(31)32)27-23-8-3-2-7-20(23)25(28)30/h2-10,13-15,24,26-27H,11-12H2,1H3.
What are the key properties of 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 442.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 171934294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).