3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole

C16H13F3N2O2 — CID 25188824

IUPAC3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C16H13F3N2O2/c1-10-9-20(11-5-7-12(8-6-11)21(22)23)15-13(10)3-2-4-14(15)16(17,18)19/h2-8,10H,9H2,1H3
InChIKeyJOZJLQKCYSTOTD-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.87
Rot. Bonds2

About 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole

3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole (PubChem CID 25188824) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole
PubChem CID25188824
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C16H13F3N2O2/c1-10-9-20(11-5-7-12(8-6-11)21(22)23)15-13(10)3-2-4-14(15)16(17,18)19/h2-8,10H,9H2,1H3
InChIKeyJOZJLQKCYSTOTD-UHFFFAOYSA-N
XLogP4.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.87
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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Related Compounds

3-methyl-1-(4-nitrophenyl)-2,3-dihydrobenzo[g]indole
CID 25188544
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
CID 151420436
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 63742736
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9056105
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole (CID 25188824) is 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole is CC1CN(c2ccc([N+](=O)[O-])cc2)c2c1cccc2C(F)(F)F.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole?
The InChIKey is JOZJLQKCYSTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-9-20(11-5-7-12(8-6-11)21(22)23)15-13(10)3-2-4-14(15)16(17,18)19/h2-8,10H,9H2,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole?
3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole has a molecular weight of 322.29 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole is sourced from PubChem (CID 25188824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).