(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol

C18H17F3N2O3 — CID 134935086

IUPAC(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
SMILESCN1c2ccc([N+](=O)[O-])cc2[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H17F3N2O3/c1-22-15-9-8-13(23(25)26)11-14(15)17(24,18(19,20)21)16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,16,24H,7,10H2,1H3/t16-,17-/m0/s1
InChIKeyNEQTXGCNHPVETG-IRXDYDNUSA-N
MW366.34 g/mol
LogP3.80
Rot. Bonds4

About (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol

(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol (PubChem CID 134935086) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
PubChem CID134935086
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
SMILESCN1c2ccc([N+](=O)[O-])cc2[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H17F3N2O3/c1-22-15-9-8-13(23(25)26)11-14(15)17(24,18(19,20)21)16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,16,24H,7,10H2,1H3/t16-,17-/m0/s1
InChIKeyNEQTXGCNHPVETG-IRXDYDNUSA-N
XLogP3.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.80
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 (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol?
The IUPAC name of (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol (CID 134935086) is (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol.
What is the SMILES notation for (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol?
The canonical SMILES for (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol is CN1c2ccc([N+](=O)[O-])cc2[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc1.
What is the InChIKey of (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol?
The InChIKey is NEQTXGCNHPVETG-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-22-15-9-8-13(23(25)26)11-14(15)17(24,18(19,20)21)16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,16,24H,7,10H2,1H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol?
(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol has a molecular weight of 366.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol is sourced from PubChem (CID 134935086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).