3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole

C31H26F3NO3S — CID 156596328

IUPAC3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc(C(C)c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3NO3S/c1-20-8-15-25(16-9-20)39(36,37)35-19-28(26-6-4-5-7-29(26)35)21(2)23-12-17-30(38-3)27(18-23)22-10-13-24(14-11-22)31(32,33)34/h4-19,21H,1-3H3
InChIKeyRKICDEMVUUJFTH-UHFFFAOYSA-N
MW549.61 g/mol
LogP8.03
Rot. Bonds6

About 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole

3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 156596328) has the molecular formula C31H26F3NO3S and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID156596328
Molecular FormulaC31H26F3NO3S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc(C(C)c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3NO3S/c1-20-8-15-25(16-9-20)39(36,37)35-19-28(26-6-4-5-7-29(26)35)21(2)23-12-17-30(38-3)27(18-23)22-10-13-24(14-11-22)31(32,33)34/h4-19,21H,1-3H3
InChIKeyRKICDEMVUUJFTH-UHFFFAOYSA-N
XLogP8.03
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
1H-Indole, 5-methoxy-3-(1-methyl-3-pyrrolidinyl)-1-(phenylsulfonyl)-
CID 56673520
{2-[5-Methoxy-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9907512
{2-[5-Methoxy-1-(naphthalene-2-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9953284
1-(4-Methoxy-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 9969402
5-Methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
1-(4-Methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10069527

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole (CID 156596328) is 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole is COc1ccc(C(C)c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is RKICDEMVUUJFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO3S/c1-20-8-15-25(16-9-20)39(36,37)35-19-28(26-6-4-5-7-29(26)35)21(2)23-12-17-30(38-3)27(18-23)22-10-13-24(14-11-22)31(32,33)34/h4-19,21H,1-3H3.
What are the key properties of 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole?
3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 549.61 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 156596328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).