N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide

C36H34F3N3O4S2 — CID 155933588

IUPACN-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide
SMILESC=C1c2cc(C)c(C)cc2N(S(=O)(=O)C(F)(F)F)[C@H]1N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H34F3N3O4S2/c1-24-14-16-30(17-15-24)47(43,44)41(19-18-29-23-40(22-28-10-6-5-7-11-28)33-13-9-8-12-31(29)33)35-27(4)32-20-25(2)26(3)21-34(32)42(35)48(45,46)36(37,38)39/h5-17,20-21,23,35H,4,18-19,22H2,1-3H3/t35-/m1/s1
InChIKeyNWWIDBZINXGQEP-PGUFJCEWSA-N
MW693.81 g/mol
LogP7.56
Rot. Bonds9

About N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide

N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide (PubChem CID 155933588) has the molecular formula C36H34F3N3O4S2 and a molecular weight of 693.81 g/mol. Its IUPAC name is N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide
PubChem CID155933588
Molecular FormulaC36H34F3N3O4S2
Molecular Weight693.81 g/mol
Exact Mass693.19
IUPAC NameN-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide
SMILESC=C1c2cc(C)c(C)cc2N(S(=O)(=O)C(F)(F)F)[C@H]1N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H34F3N3O4S2/c1-24-14-16-30(17-15-24)47(43,44)41(19-18-29-23-40(22-28-10-6-5-7-11-28)33-13-9-8-12-31(29)33)35-27(4)32-20-25(2)26(3)21-34(32)42(35)48(45,46)36(37,38)39/h5-17,20-21,23,35H,4,18-19,22H2,1-3H3/t35-/m1/s1
InChIKeyNWWIDBZINXGQEP-PGUFJCEWSA-N
XLogP7.56
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

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N,N-dimethyl-2-(1-(4-(trifluoromethyl)phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 44438722
3-Methyl-2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
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2-[(1-Methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole
CID 118885471
1-(4-Methylphenyl)sulfonyl-3-[6-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(trifluoromethyl)-2-pyridinyl]indole
CID 44362396
4-(Pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 24774934
1-(benzenesulfonyl)-5-[(Z)-2-naphthalen-2-ylethenyl]indole
CID 11154089
1-(benzenesulfonyl)-5-[(E)-2-naphthalen-2-ylethenyl]indole
CID 11338815
N-[(2,3-difluorophenyl)methyl]-N-[[1-(4-fluorophenyl)sulfonylindol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 145954480
N-[(2,3-difluorophenyl)methyl]-4-methyl-N-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzenesulfonamide
CID 145960283
N-[(2,3-difluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-phenylmethanamine
CID 145971445

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide (CID 155933588) is N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide is C=C1c2cc(C)c(C)cc2N(S(=O)(=O)C(F)(F)F)[C@H]1N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NWWIDBZINXGQEP-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H34F3N3O4S2/c1-24-14-16-30(17-15-24)47(43,44)41(19-18-29-23-40(22-28-10-6-5-7-11-28)33-13-9-8-12-31(29)33)35-27(4)32-20-25(2)26(3)21-34(32)42(35)48(45,46)36(37,38)39/h5-17,20-21,23,35H,4,18-19,22H2,1-3H3/t35-/m1/s1.
What are the key properties of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide?
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 693.81 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(2R)-5,6-dimethyl-3-methylidene-1-(trifluoromethylsulfonyl)-2H-indol-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155933588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).