(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone

C17H16N2O3 — CID 10541961

IUPAC(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
SMILESCC1c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C17H16N2O3/c1-11-12(2)18(16-6-4-3-5-15(11)16)17(20)13-7-9-14(10-8-13)19(21)22/h3-12H,1-2H3
InChIKeyLUOUPCGWAFQLCU-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.75
Rot. Bonds2

About (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone

(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 10541961) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
PubChem CID10541961
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
SMILESCC1c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C17H16N2O3/c1-11-12(2)18(16-6-4-3-5-15(11)16)17(20)13-7-9-14(10-8-13)19(21)22/h3-12H,1-2H3
InChIKeyLUOUPCGWAFQLCU-UHFFFAOYSA-N
XLogP3.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone (CID 10541961) is (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone is CC1c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C.
What is the InChIKey of (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is LUOUPCGWAFQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-12(2)18(16-6-4-3-5-15(11)16)17(20)13-7-9-14(10-8-13)19(21)22/h3-12H,1-2H3.
What are the key properties of (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone?
(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 296.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 10541961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).