(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one

C21H16N2O4 — CID 7241233

IUPAC(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,17-18H,1-2H3/t17?,18-/m1/s1
InChIKeyPUHOCLWMQMHAJW-QRWMCTBCSA-N
MW360.37 g/mol
LogP3.97
Rot. Bonds3

About (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one

(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one (PubChem CID 7241233) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one.

Molecular Properties

Compound Name(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
PubChem CID7241233
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,17-18H,1-2H3/t17?,18-/m1/s1
InChIKeyPUHOCLWMQMHAJW-QRWMCTBCSA-N
XLogP3.97
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

(4S)-2-methyl-3-nitro-4-phenyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7700112
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 54290242
methyl (4S)-2-methyl-4-naphthalen-2-yl-5-oxo-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6965466
methyl (4R)-4-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7210911
2-[2-chloro-4-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetate
CID 78462312
(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
CID 135783424
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
(4S)-4-(4-methoxyphenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7222400

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The IUPAC name of (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one (CID 7241233) is (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one.
What is the SMILES notation for (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The canonical SMILES for (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one is CC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The InChIKey is PUHOCLWMQMHAJW-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,17-18H,1-2H3/t17?,18-/m1/s1.
What are the key properties of (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one?
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one has a molecular weight of 360.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one is sourced from PubChem (CID 7241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).