4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile

C109H98Cl3N17O15S5 — CID 164982568

IUPAC4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESCCCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(C)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.Cc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4c(NCCN5C[C@@H]6CC[C@H]5C6)cc(C#N)cc43)c12
InChIInChI=1S/C27H29N5O3S.C21H18ClN3O3S.C21H19N3O3S.2C20H16ClN3O3S/c1-17-15-30-27(33)22-3-2-4-25(26(17)22)36(34,35)32-9-7-21-23(12-19(14-28)13-24(21)32)29-8-10-31-16-18-5-6-20(31)11-18;1-2-4-14-9-13(11-23)10-18-15(14)7-8-25(18)29(27,28)19-6-3-5-16-20(19)17(22)12-24-21(16)26;1-3-15-9-14(11-22)10-18-16(15)7-8-24(18)28(26,27)19-6-4-5-17-20(19)13(2)12-23-21(17)25;2*1-2-13-8-12(10-22)9-17-14(13)6-7-24(17)28(26,27)18-5-3-4-15-19(18)16(21)11-23-20(15)25/h2-4,12-13,15,18,20,29H,5-11,16H2,1H3,(H,30,33);3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,24,26);4-6,9-10,12H,3,7-8H2,1-2H3,(H,23,25);2*3-5,8-9,11H,2,6-7H2,1H3,(H,23,25)/t18-,20+;;;;/m1..../s1
InChIKeyFRXZJALWNPCSJC-CSPAGBGSSA-N
MW2152.78 g/mol
LogP16.87
Rot. Bonds19

About 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile

4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (PubChem CID 164982568) has the molecular formula C109H98Cl3N17O15S5 and a molecular weight of 2152.78 g/mol. Its IUPAC name is 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
PubChem CID164982568
Molecular FormulaC109H98Cl3N17O15S5
Molecular Weight2152.78 g/mol
Exact Mass2149.51
IUPAC Name4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESCCCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(C)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.Cc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4c(NCCN5C[C@@H]6CC[C@H]5C6)cc(C#N)cc43)c12
InChIInChI=1S/C27H29N5O3S.C21H18ClN3O3S.C21H19N3O3S.2C20H16ClN3O3S/c1-17-15-30-27(33)22-3-2-4-25(26(17)22)36(34,35)32-9-7-21-23(12-19(14-28)13-24(21)32)29-8-10-31-16-18-5-6-20(31)11-18;1-2-4-14-9-13(11-23)10-18-15(14)7-8-25(18)29(27,28)19-6-3-5-16-20(19)17(22)12-24-21(16)26;1-3-15-9-14(11-22)10-18-16(15)7-8-24(18)28(26,27)19-6-4-5-17-20(19)13(2)12-23-21(17)25;2*1-2-13-8-12(10-22)9-17-14(13)6-7-24(17)28(26,27)18-5-3-4-15-19(18)16(21)11-23-20(15)25/h2-4,12-13,15,18,20,29H,5-11,16H2,1H3,(H,30,33);3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,24,26);4-6,9-10,12H,3,7-8H2,1-2H3,(H,23,25);2*3-5,8-9,11H,2,6-7H2,1H3,(H,23,25)/t18-,20+;;;;/m1..../s1
InChIKeyFRXZJALWNPCSJC-CSPAGBGSSA-N
XLogP16.87
TPSA485.42 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.78
LogP ≤ 516.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The IUPAC name of 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (CID 164982568) is 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.
What is the SMILES notation for 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The canonical SMILES for 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is CCCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(C)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.CCc1cc(C#N)cc2c1CCN2S(=O)(=O)c1cccc2c(=O)[nH]cc(Cl)c12.Cc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4c(NCCN5C[C@@H]6CC[C@H]5C6)cc(C#N)cc43)c12.
What is the InChIKey of 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The InChIKey is FRXZJALWNPCSJC-CSPAGBGSSA-N. The full InChI is InChI=1S/C27H29N5O3S.C21H18ClN3O3S.C21H19N3O3S.2C20H16ClN3O3S/c1-17-15-30-27(33)22-3-2-4-25(26(17)22)36(34,35)32-9-7-21-23(12-19(14-28)13-24(21)32)29-8-10-31-16-18-5-6-20(31)11-18;1-2-4-14-9-13(11-23)10-18-15(14)7-8-25(18)29(27,28)19-6-3-5-16-20(19)17(22)12-24-21(16)26;1-3-15-9-14(11-22)10-18-16(15)7-8-24(18)28(26,27)19-6-4-5-17-20(19)13(2)12-23-21(17)25;2*1-2-13-8-12(10-22)9-17-14(13)6-7-24(17)28(26,27)18-5-3-4-15-19(18)16(21)11-23-20(15)25/h2-4,12-13,15,18,20,29H,5-11,16H2,1H3,(H,30,33);3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,24,26);4-6,9-10,12H,3,7-8H2,1-2H3,(H,23,25);2*3-5,8-9,11H,2,6-7H2,1H3,(H,23,25)/t18-,20+;;;;/m1..../s1.
What are the key properties of 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile has a molecular weight of 2152.78 g/mol, XLogP of 16.87, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is sourced from PubChem (CID 164982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).