3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

C25H18N4O4 — CID 5204585

IUPAC3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCn1c(-c2ccccc2)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c2ccccc21
InChIInChI=1S/C25H18N4O4/c1-27-21-10-6-5-9-19(21)23(24(27)16-7-3-2-4-8-16)22(30)14-28-15-26-20-13-17(29(32)33)11-12-18(20)25(28)31/h2-13,15H,14H2,1H3
InChIKeyPGUJZKAZBRZPFO-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.35
Rot. Bonds5

About 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 5204585) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID5204585
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCn1c(-c2ccccc2)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c2ccccc21
InChIInChI=1S/C25H18N4O4/c1-27-21-10-6-5-9-19(21)23(24(27)16-7-3-2-4-8-16)22(30)14-28-15-26-20-13-17(29(32)33)11-12-18(20)25(28)31/h2-13,15H,14H2,1H3
InChIKeyPGUJZKAZBRZPFO-UHFFFAOYSA-N
XLogP4.35
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.35
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

N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148
N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55373741
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7681379
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (CID 5204585) is 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is Cn1c(-c2ccccc2)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c2ccccc21.
What is the InChIKey of 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is PGUJZKAZBRZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-27-21-10-6-5-9-19(21)23(24(27)16-7-3-2-4-8-16)22(30)14-28-15-26-20-13-17(29(32)33)11-12-18(20)25(28)31/h2-13,15H,14H2,1H3.
What are the key properties of 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 438.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 5204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).