1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one

C18H16N2O3 — CID 164967894

IUPAC1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one
SMILESC=C1Cc2cc(CC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1
InChIInChI=1S/C18H16N2O3/c1-12-8-15-9-14(4-7-18(15)19-12)11-17(21)10-13-2-5-16(6-3-13)20(22)23/h2-7,9,19H,1,8,10-11H2
InChIKeyFDSVKPHXMZUZRR-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.43
Rot. Bonds5

About 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one

1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one (PubChem CID 164967894) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one
PubChem CID164967894
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one
SMILESC=C1Cc2cc(CC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1
InChIInChI=1S/C18H16N2O3/c1-12-8-15-9-14(4-7-18(15)19-12)11-17(21)10-13-2-5-16(6-3-13)20(22)23/h2-7,9,19H,1,8,10-11H2
InChIKeyFDSVKPHXMZUZRR-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one?
The IUPAC name of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one (CID 164967894) is 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one is C=C1Cc2cc(CC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1.
What is the InChIKey of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one?
The InChIKey is FDSVKPHXMZUZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-8-15-9-14(4-7-18(15)19-12)11-17(21)10-13-2-5-16(6-3-13)20(22)23/h2-7,9,19H,1,8,10-11H2.
What are the key properties of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one?
1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one has a molecular weight of 308.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-(4-nitrophenyl)propan-2-one is sourced from PubChem (CID 164967894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).