methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate

C13H11F3N2O4 — CID 75530455

IUPACmethyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(c1c(C)[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-6-10(11(12(19)22-2)13(14,15)16)8-5-7(18(20)21)3-4-9(8)17-6/h3-5,11,17H,1-2H3
InChIKeyKZPYWMUSVDMDSE-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.20
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate

methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate (PubChem CID 75530455) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
PubChem CID75530455
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Namemethyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(c1c(C)[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-6-10(11(12(19)22-2)13(14,15)16)8-5-7(18(20)21)3-4-9(8)17-6/h3-5,11,17H,1-2H3
InChIKeyKZPYWMUSVDMDSE-UHFFFAOYSA-N
XLogP3.20
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
3-methyl-6-nitro-9H-carbazole
CID 58160212
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
2-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-carboxamide
CID 135016971
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
6-nitro-9H-carbazol-3-amine
CID 175861785
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2,3-difluoro-5-nitro-1H-indole
CID 100933686

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate (CID 75530455) is methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate is COC(=O)C(c1c(C)[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate?
The InChIKey is KZPYWMUSVDMDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-6-10(11(12(19)22-2)13(14,15)16)8-5-7(18(20)21)3-4-9(8)17-6/h3-5,11,17H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate?
methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate has a molecular weight of 316.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 75530455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).