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

C23H18F3NO3S — CID 134960376

IUPAC[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18F3NO3S/c1-15-11-13-17(14-12-15)31(29,30)27-19-10-6-5-9-18(19)20(23(24,25)26)21(27)22(28)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyIBNSRWLBRIIIGS-NHCUHLMSSA-N
MW445.46 g/mol
LogP5.10
Rot. Bonds4

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

[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (PubChem CID 134960376) has the molecular formula C23H18F3NO3S and a molecular weight of 445.46 g/mol. Its IUPAC name is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
PubChem CID134960376
Molecular FormulaC23H18F3NO3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18F3NO3S/c1-15-11-13-17(14-12-15)31(29,30)27-19-10-6-5-9-18(19)20(23(24,25)26)21(27)22(28)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyIBNSRWLBRIIIGS-NHCUHLMSSA-N
XLogP5.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.10
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
N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 2309360
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
(2Z)-1-(3-piperidin-1-ylsulfonylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 5859222
1-(Benzenesulfonyl)-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 16014511
1-(4-Methylbenzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 16014608
N-Benzyl-N-methyl-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014626
1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-2-carboxamide
CID 49862954
N-(2,6-Difluorophenyl)-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014606

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (CID 134960376) is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The InChIKey is IBNSRWLBRIIIGS-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H18F3NO3S/c1-15-11-13-17(14-12-15)31(29,30)27-19-10-6-5-9-18(19)20(23(24,25)26)21(27)22(28)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1.
What are the key properties of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone has a molecular weight of 445.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is sourced from PubChem (CID 134960376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).