(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

C146H134N14O12S6 — CID 162012181

IUPAC(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1.Cc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1c1[nH]nc2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1[nH]nc2ccccc12
InChIInChI=1S/2C25H24N2O2S.2C25H22N2O2S.2C23H21N3O2S/c2*1-18-10-12-19(13-11-18)17-30(28,29)27-15-14-20-6-2-3-7-21(20)25(27)23-16-26-24-9-5-4-8-22(23)24;2*28-30(29,18-19-9-2-1-3-10-19)27-16-8-12-20-11-4-5-13-21(20)25(27)23-17-26-24-15-7-6-14-22(23)24;2*27-29(28,16-17-8-2-1-3-9-17)26-15-14-18-10-4-5-11-19(18)23(26)22-20-12-6-7-13-21(20)24-25-22/h2*2-13,16,25-26H,14-15,17H2,1H3;2*1-15,17,25-26H,16,18H2;2*1-13,23H,14-16H2,(H,24,25)/t4*25-;2*23-/m101010/s1
InChIKeyYTPSPCWMHKTNIX-HBFPDJDLSA-N
MW2469.17 g/mol
LogP28.22
Rot. Bonds24

About (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162012181) has the molecular formula C146H134N14O12S6 and a molecular weight of 2469.17 g/mol. Its IUPAC name is (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162012181
Molecular FormulaC146H134N14O12S6
Molecular Weight2469.17 g/mol
Exact Mass2466.86
IUPAC Name(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1.Cc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1c1[nH]nc2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1[nH]nc2ccccc12
InChIInChI=1S/2C25H24N2O2S.2C25H22N2O2S.2C23H21N3O2S/c2*1-18-10-12-19(13-11-18)17-30(28,29)27-15-14-20-6-2-3-7-21(20)25(27)23-16-26-24-9-5-4-8-22(23)24;2*28-30(29,18-19-9-2-1-3-10-19)27-16-8-12-20-11-4-5-13-21(20)25(27)23-17-26-24-15-7-6-14-22(23)24;2*27-29(28,16-17-8-2-1-3-9-17)26-15-14-18-10-4-5-11-19(18)23(26)22-20-12-6-7-13-21(20)24-25-22/h2*2-13,16,25-26H,14-15,17H2,1H3;2*1-15,17,25-26H,16,18H2;2*1-13,23H,14-16H2,(H,24,25)/t4*25-;2*23-/m101010/s1
InChIKeyYTPSPCWMHKTNIX-HBFPDJDLSA-N
XLogP28.22
TPSA344.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002469.17
LogP ≤ 528.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 162012181) is (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1.Cc1ccc(CS(=O)(=O)N2CCc3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CC=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1c1[nH]nc2ccccc12.O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@H]1c1[nH]nc2ccccc12.
What is the InChIKey of (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YTPSPCWMHKTNIX-HBFPDJDLSA-N. The full InChI is InChI=1S/2C25H24N2O2S.2C25H22N2O2S.2C23H21N3O2S/c2*1-18-10-12-19(13-11-18)17-30(28,29)27-15-14-20-6-2-3-7-21(20)25(27)23-16-26-24-9-5-4-8-22(23)24;2*28-30(29,18-19-9-2-1-3-10-19)27-16-8-12-20-11-4-5-13-21(20)25(27)23-17-26-24-15-7-6-14-22(23)24;2*27-29(28,16-17-8-2-1-3-9-17)26-15-14-18-10-4-5-11-19(18)23(26)22-20-12-6-7-13-21(20)24-25-22/h2*2-13,16,25-26H,14-15,17H2,1H3;2*1-15,17,25-26H,16,18H2;2*1-13,23H,14-16H2,(H,24,25)/t4*25-;2*23-/m101010/s1.
What are the key properties of (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
(1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 2469.17 g/mol, XLogP of 28.22, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(2H-indazol-3-yl)-3,4-dihydro-1H-isoquinoline;(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-1,3-dihydro-2-benzazepine;(1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).