2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide

C19H18F4N2O3S — CID 86970996

IUPAC2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H18F4N2O3S/c1-11-9-14-10-13(5-8-16(14)25(11)29(2,27)28)18(26)24-17(19(21,22)23)12-3-6-15(20)7-4-12/h3-8,10-11,17H,9H2,1-2H3,(H,24,26)
InChIKeyBMBJHEZVIALKJC-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.57
Rot. Bonds4

About 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide

2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 86970996) has the molecular formula C19H18F4N2O3S and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
PubChem CID86970996
Molecular FormulaC19H18F4N2O3S
Molecular Weight430.42 g/mol
Exact Mass430.10
IUPAC Name2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H18F4N2O3S/c1-11-9-14-10-13(5-8-16(14)25(11)29(2,27)28)18(26)24-17(19(21,22)23)12-3-6-15(20)7-4-12/h3-8,10-11,17H,9H2,1-2H3,(H,24,26)
InChIKeyBMBJHEZVIALKJC-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210497
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41490223
(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27784766
N-[1-(2-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46821100
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064331
1-(4-chlorophenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 43906868
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 30464119
(2S)-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-5-carboxamide
CID 92671117
(2R)-2-methyl-1-methylsulfonyl-N-[(1R)-1-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 27754729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide (CID 86970996) is 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is BMBJHEZVIALKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3S/c1-11-9-14-10-13(5-8-16(14)25(11)29(2,27)28)18(26)24-17(19(21,22)23)12-3-6-15(20)7-4-12/h3-8,10-11,17H,9H2,1-2H3,(H,24,26).
What are the key properties of 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide?
2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 86970996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).