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

C19H16N4O4 — CID 3892710

IUPAC3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1Cc2ccccc2N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C19H16N4O4/c1-12-8-13-4-2-3-5-17(13)22(12)18(24)10-21-11-20-16-9-14(23(26)27)6-7-15(16)19(21)25/h2-7,9,11-12H,8,10H2,1H3
InChIKeyNXTUYASPFNDIJE-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.28
Rot. Bonds3

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

3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 3892710) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID3892710
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1Cc2ccccc2N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C19H16N4O4/c1-12-8-13-4-2-3-5-17(13)22(12)18(24)10-21-11-20-16-9-14(23(26)27)6-7-15(16)19(21)25/h2-7,9,11-12H,8,10H2,1H3
InChIKeyNXTUYASPFNDIJE-UHFFFAOYSA-N
XLogP2.28
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]quinazolin-4-one
CID 51951439
6,7-dimethoxy-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]quinazolin-4-one
CID 25372380
2-(benzimidazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3408153
6-ethyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8003928
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
6-(2-fluorophenyl)-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 121063400
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
N-(2-ethylphenyl)-2-[4-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]acetamide
CID 55578336
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
N-(cyclopentylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4636840

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (CID 3892710) is 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is CC1Cc2ccccc2N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is NXTUYASPFNDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-12-8-13-4-2-3-5-17(13)22(12)18(24)10-21-11-20-16-9-14(23(26)27)6-7-15(16)19(21)25/h2-7,9,11-12H,8,10H2,1H3.
What are the key properties of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 364.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 3892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).