[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone

C24H20F3NO3S — CID 134960378

IUPAC[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20F3NO3S/c1-15-8-11-18(12-9-15)32(30,31)28-20-13-10-16(2)14-19(20)21(24(25,26)27)22(28)23(29)17-6-4-3-5-7-17/h3-14,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyPHIJYLOAGYBSFU-FGZHOGPDSA-N
MW459.49 g/mol
LogP5.41
Rot. Bonds4

About [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone

[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (PubChem CID 134960378) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
PubChem CID134960378
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20F3NO3S/c1-15-8-11-18(12-9-15)32(30,31)28-20-13-10-16(2)14-19(20)21(24(25,26)27)22(28)23(29)17-6-4-3-5-7-17/h3-14,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyPHIJYLOAGYBSFU-FGZHOGPDSA-N
XLogP5.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7H-Dibenz[b,d]azepin-7-one, 5,6-dihydro-5-(p-tolylsulfonyl)-
CID 602095
N-(4-acetylphenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776337
1-(Benzenesulfonyl)-N-benzyl-2,3-dihydro-1H-indole-5-carboxamide
CID 16014478
N-(3-Acetylphenyl)-1-(benzenesulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014541
1-(Benzenesulfonyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
CID 16014545
1-(Benzenesulfonyl)-N-(4-butylphenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014571
1-(Benzenesulfonyl)-N-(2,6-diethylphenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014572
1-(4-Methylbenzenesulfonyl)-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014596
4-Ethyl-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}benzene-1-sulfonamide
CID 16030949
1-(Benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 24791938
N-[2-Methyl-6-(propan-2-YL)phenyl]-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014628
2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone
CID 42627932

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (CID 134960378) is [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The InChIKey is PHIJYLOAGYBSFU-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c1-15-8-11-18(12-9-15)32(30,31)28-20-13-10-16(2)14-19(20)21(24(25,26)27)22(28)23(29)17-6-4-3-5-7-17/h3-14,21-22H,1-2H3/t21-,22-/m1/s1.
What are the key properties of [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone has a molecular weight of 459.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is sourced from PubChem (CID 134960378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).