methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

C16H12F3NO4S — CID 31756320

IUPACmethyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO4S/c1-24-16(21)10-2-4-12-9(8-10)6-7-20(12)25(22,23)13-5-3-11(17)14(18)15(13)19/h2-5,8H,6-7H2,1H3
InChIKeyGZCDZIKGTPJNCW-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.64
Rot. Bonds3

About methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 31756320) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID31756320
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Namemethyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO4S/c1-24-16(21)10-2-4-12-9(8-10)6-7-20(12)25(22,23)13-5-3-11(17)14(18)15(13)19/h2-5,8H,6-7H2,1H3
InChIKeyGZCDZIKGTPJNCW-UHFFFAOYSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756213
methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 55589959
dimethyl 2-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzene-1,4-dicarboxylate
CID 24563282
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
methyl 1-[(2S)-2-methoxypropyl]sulfonyl-2,3-dihydroindole-5-carboxylate
CID 129479747
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 8777341
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 154796828
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-2,3-dihydroindole
CID 110714003

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (CID 31756320) is methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is GZCDZIKGTPJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-24-16(21)10-2-4-12-9(8-10)6-7-20(12)25(22,23)13-5-3-11(17)14(18)15(13)19/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 371.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 31756320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).