(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline

C50H40F6N4O4S2 — CID 145149168

IUPAC(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccccc5[C@H]4c4c[nH]c5ccccc45)c3C(F)(F)F)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C50H40F6N4O4S2/c51-49(52,53)36-12-7-9-31(25-36)29-65(61,62)60-24-22-33-19-20-34(26-41(33)48(60)43-28-58-45-18-6-4-15-40(43)45)37-16-8-11-35(46(37)50(54,55)56)30-66(63,64)59-23-21-32-10-1-2-13-38(32)47(59)42-27-57-44-17-5-3-14-39(42)44/h1-20,25-28,47-48,57-58H,21-24,29-30H2/t47-,48+/m0/s1
InChIKeyMRSSTJPPLQSSBO-JYHRMSDVSA-N
MW939.02 g/mol
LogP11.31
Rot. Bonds9

About (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline

(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 145149168) has the molecular formula C50H40F6N4O4S2 and a molecular weight of 939.02 g/mol. Its IUPAC name is (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID145149168
Molecular FormulaC50H40F6N4O4S2
Molecular Weight939.02 g/mol
Exact Mass938.24
IUPAC Name(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccccc5[C@H]4c4c[nH]c5ccccc45)c3C(F)(F)F)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C50H40F6N4O4S2/c51-49(52,53)36-12-7-9-31(25-36)29-65(61,62)60-24-22-33-19-20-34(26-41(33)48(60)43-28-58-45-18-6-4-15-40(43)45)37-16-8-11-35(46(37)50(54,55)56)30-66(63,64)59-23-21-32-10-1-2-13-38(32)47(59)42-27-57-44-17-5-3-14-39(42)44/h1-20,25-28,47-48,57-58H,21-24,29-30H2/t47-,48+/m0/s1
InChIKeyMRSSTJPPLQSSBO-JYHRMSDVSA-N
XLogP11.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.02
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-({[3-(2-dimethylamino-ethyl)-1H-indol-5-ylmethanesulfonyl]-methyl-amino}-methyl)-benzyl]-N-methyl-methanesulfonamide
CID 9832057
2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
CID 4664423
3-[(1R)-2-benzylsulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole
CID 118733264
4-(trifluoromethyl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]-[3-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1H-indol-2-yl]methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145950622
(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258651
(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258652
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653
(1S)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258654
(1S)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258655
(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258877
(1R)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258878
(1S)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258879

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 145149168) is (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccccc5[C@H]4c4c[nH]c5ccccc45)c3C(F)(F)F)cc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MRSSTJPPLQSSBO-JYHRMSDVSA-N. The full InChI is InChI=1S/C50H40F6N4O4S2/c51-49(52,53)36-12-7-9-31(25-36)29-65(61,62)60-24-22-33-19-20-34(26-41(33)48(60)43-28-58-45-18-6-4-15-40(43)45)37-16-8-11-35(46(37)50(54,55)56)30-66(63,64)59-23-21-32-10-1-2-13-38(32)47(59)42-27-57-44-17-5-3-14-39(42)44/h1-20,25-28,47-48,57-58H,21-24,29-30H2/t47-,48+/m0/s1.
What are the key properties of (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
(1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 939.02 g/mol, XLogP of 11.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1H-indol-3-yl)-7-[3-[[(1S)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-2-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).