1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide

C19H19F3N2O4S — CID 5295620

IUPAC1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)24-9-8-14-10-15(4-7-17(14)24)18(25)23-16-5-2-13(3-6-16)11-28-12-19(20,21)22/h2-7,10H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyKMWILXVVKUXBPD-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.34
Rot. Bonds6

About 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 5295620) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide
PubChem CID5295620
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)24-9-8-14-10-15(4-7-17(14)24)18(25)23-16-5-2-13(3-6-16)11-28-12-19(20,21)22/h2-7,10H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyKMWILXVVKUXBPD-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 1085739
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
1H-Indole-5-carboxamide, N-(3-fluoro-2-methylphenyl)-2,3-dihydro-1-(methylsulfonyl)-
CID 5295583
N-(4-ethoxyphenyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 1085725
Methyl 4-({2-[methyl(methylsulfonyl)amino]benzoyl}amino)benzoate
CID 1304145
Ethyl 2-({4-[methyl(methylsulfonyl)amino]benzoyl}amino)benzoate
CID 1314443
Methyl 4-({4-[methyl(methylsulfonyl)amino]benzoyl}amino)benzoate
CID 1319487
Butyl 4-[1-(benzenesulfonyl)-2,3-dihydro-1H-indole-5-amido]benzoate
CID 16014573
Butyl 4-(1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-6-amido)benzoate
CID 16014725
Methyl 3-((3-(2-amino-2-oxoethylidene)-2-oxoindolin-1-yl)methyl)benzoate
CID 46889990
1-methanesulfonyl-N-(4-methoxyphenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 1085724
1-Methanesulfonyl-N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 16014703

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide (CID 5295620) is 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is KMWILXVVKUXBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-29(26,27)24-9-8-14-10-15(4-7-17(14)24)18(25)23-16-5-2-13(3-6-16)11-28-12-19(20,21)22/h2-7,10H,8-9,11-12H2,1H3,(H,23,25).
What are the key properties of 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 428.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 5295620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).