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

C72H61FN6O6S3 — CID 145149165

IUPAC(1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2cccc(-c4ccc5c(c4)[C@H](c4c[nH]c6ccccc46)N(S(=O)(=O)Cc4ccccc4F)CC5)c2)CC3)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C72H61FN6O6S3/c73-66-23-7-2-16-56(66)46-88(84,85)79-36-33-51-28-30-55(40-62(51)72(79)65-43-76-69-26-10-6-22-60(65)69)53-18-12-14-48(38-53)45-87(82,83)78-35-32-50-27-29-54(39-61(50)71(78)64-42-75-68-25-9-5-21-59(64)68)52-17-11-13-47(37-52)44-86(80,81)77-34-31-49-15-1-3-19-57(49)70(77)63-41-74-67-24-8-4-20-58(63)67/h1-30,37-43,70-72,74-76H,31-36,44-46H2/t70-,71+,72-/m1/s1
InChIKeyXEZBPIJINRNCHC-FFKAKBMUSA-N
MW1221.51 g/mol
LogP14.04
Rot. Bonds14

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

(1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 145149165) has the molecular formula C72H61FN6O6S3 and a molecular weight of 1221.51 g/mol. Its IUPAC name is (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID145149165
Molecular FormulaC72H61FN6O6S3
Molecular Weight1221.51 g/mol
Exact Mass1220.38
IUPAC Name(1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2cccc(-c4ccc5c(c4)[C@H](c4c[nH]c6ccccc46)N(S(=O)(=O)Cc4ccccc4F)CC5)c2)CC3)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C72H61FN6O6S3/c73-66-23-7-2-16-56(66)46-88(84,85)79-36-33-51-28-30-55(40-62(51)72(79)65-43-76-69-26-10-6-22-60(65)69)53-18-12-14-48(38-53)45-87(82,83)78-35-32-50-27-29-54(39-61(50)71(78)64-42-75-68-25-9-5-21-59(64)68)52-17-11-13-47(37-52)44-86(80,81)77-34-31-49-15-1-3-19-57(49)70(77)63-41-74-67-24-8-4-20-58(63)67/h1-30,37-43,70-72,74-76H,31-36,44-46H2/t70-,71+,72-/m1/s1
InChIKeyXEZBPIJINRNCHC-FFKAKBMUSA-N
XLogP14.04
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.51
LogP ≤ 514.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-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
(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
(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258880
(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25259114
(1R)-2-[(4-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25259115

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline (CID 145149165) is (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1cccc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)N(S(=O)(=O)Cc2cccc(-c4ccc5c(c4)[C@H](c4c[nH]c6ccccc46)N(S(=O)(=O)Cc4ccccc4F)CC5)c2)CC3)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XEZBPIJINRNCHC-FFKAKBMUSA-N. The full InChI is InChI=1S/C72H61FN6O6S3/c73-66-23-7-2-16-56(66)46-88(84,85)79-36-33-51-28-30-55(40-62(51)72(79)65-43-76-69-26-10-6-22-60(65)69)53-18-12-14-48(38-53)45-87(82,83)78-35-32-50-27-29-54(39-61(50)71(78)64-42-75-68-25-9-5-21-59(64)68)52-17-11-13-47(37-52)44-86(80,81)77-34-31-49-15-1-3-19-57(49)70(77)63-41-74-67-24-8-4-20-58(63)67/h1-30,37-43,70-72,74-76H,31-36,44-46H2/t70-,71+,72-/m1/s1.
What are the key properties of (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline?
(1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 1221.51 g/mol, XLogP of 14.04, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3-[(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]methylsulfonyl]-1-(1H-indol-3-yl)-7-[3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145149165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).