(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole

C17H15F3N2O2 — CID 10497071

IUPAC(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole
SMILESCN1c2ccc([N+](=O)[O-])cc2[C@@](C)(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-16(17(18,19)20)13-10-12(22(23)24)8-9-14(13)21(2)15(16)11-6-4-3-5-7-11/h3-10,15H,1-2H3/t15-,16+/m0/s1
InChIKeyMKRGXNDNVGBYER-JKSUJKDBSA-N
MW336.31 g/mol
LogP4.61
Rot. Bonds2

About (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole

(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole (PubChem CID 10497071) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole.

Molecular Properties

Compound Name(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole
PubChem CID10497071
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole
SMILESCN1c2ccc([N+](=O)[O-])cc2[C@@](C)(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-16(17(18,19)20)13-10-12(22(23)24)8-9-14(13)21(2)15(16)11-6-4-3-5-7-11/h3-10,15H,1-2H3/t15-,16+/m0/s1
InChIKeyMKRGXNDNVGBYER-JKSUJKDBSA-N
XLogP4.61
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.61
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

(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
CID 134935086
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 27452663
(2'R,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40929667
(2'S,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98364868
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
1-methyl-6-nitro-3-phenyl-3H-indol-2-one
CID 11334666
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole?
The IUPAC name of (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole (CID 10497071) is (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole.
What is the SMILES notation for (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole?
The canonical SMILES for (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole is CN1c2ccc([N+](=O)[O-])cc2[C@@](C)(C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole?
The InChIKey is MKRGXNDNVGBYER-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-16(17(18,19)20)13-10-12(22(23)24)8-9-14(13)21(2)15(16)11-6-4-3-5-7-11/h3-10,15H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole?
(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole has a molecular weight of 336.31 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole is sourced from PubChem (CID 10497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).