2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide

C16H21F3N2O4S — CID 86929033

IUPAC2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NCCCOCC(F)(F)F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C16H21F3N2O4S/c1-11-8-13-9-12(4-5-14(13)21(11)26(2,23)24)15(22)20-6-3-7-25-10-16(17,18)19/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,22)
InChIKeyWWAHXVQXINAHHH-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.10
Rot. Bonds7

About 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide

2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 86929033) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide
PubChem CID86929033
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NCCCOCC(F)(F)F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C16H21F3N2O4S/c1-11-8-13-9-12(4-5-14(13)21(11)26(2,23)24)15(22)20-6-3-7-25-10-16(17,18)19/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,22)
InChIKeyWWAHXVQXINAHHH-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51219164
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 46565283
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51221584
(2R)-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9224172
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210497
(2S)-2-methyl-1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 9483091
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018
(2S)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 94565333

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide (CID 86929033) is 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)NCCCOCC(F)(F)F)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is WWAHXVQXINAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-11-8-13-9-12(4-5-14(13)21(11)26(2,23)24)15(22)20-6-3-7-25-10-16(17,18)19/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,22).
What are the key properties of 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide?
2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 86929033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).