1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid

C12H13F3N2O5S — CID 162309885

IUPAC1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O3S.C2HF3O2/c1-16(14,15)12-5-4-7-2-3-8(10(11)13)6-9(7)12;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,11,13);(H,6,7)
InChIKeyICQCOXXJESAPIP-UHFFFAOYSA-N
MW354.31 g/mol
LogP0.74
Rot. Bonds2

About 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid

1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162309885) has the molecular formula C12H13F3N2O5S and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162309885
Molecular FormulaC12H13F3N2O5S
Molecular Weight354.31 g/mol
Exact Mass354.05
IUPAC Name1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O3S.C2HF3O2/c1-16(14,15)12-5-4-7-2-3-8(10(11)13)6-9(7)12;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,11,13);(H,6,7)
InChIKeyICQCOXXJESAPIP-UHFFFAOYSA-N
XLogP0.74
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 172687576
N-methyl-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160438
1-(methylsulfamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 114807060
1-(oxan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxamide
CID 176666413
1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382378
N-(3,4-dimethoxyphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160386
N-(2-fluoro-4-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160429
1-methylsulfonyl-N-(3-propan-2-yloxypropyl)-2,3-dihydroindole-6-carboxamide
CID 53160481
N-(2,5-dimethylphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160417
methyl 6-carbamoyl-2,3-dihydroindole-1-carboxylate
CID 22382719
[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46399495

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 162309885) is 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICQCOXXJESAPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S.C2HF3O2/c1-16(14,15)12-5-4-7-2-3-8(10(11)13)6-9(7)12;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,11,13);(H,6,7).
What are the key properties of 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 354.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162309885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).