1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile

C131H115ClN16O12S — CID 159375547

IUPAC1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccc(CC#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)c(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C23H21ClN4O2.C23H23N3O3S.C22H17N3O.C22H20N2O3.C21H18N2O.C20H16N2O2/c1-3-28-21(20(15-25)19-10-9-18(30-2)14-22(19)28)11-6-16-4-7-17(8-5-16)27-23(29)26-13-12-24;1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-3-25-21(11-8-16-4-6-17(7-5-16)12-13-23)20(15-24)19-10-9-18(26-2)14-22(19)25;1-5-24-19(10-6-15-7-11-21(26-3)22(12-15)27-4)18(14-23)17-9-8-16(25-2)13-20(17)24;1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-7,9-10,14H,3,12H2,1-2H3;7-9,11-13H,5H2,1-4H3;5-8,10-11,13H,4H2,1-3H3;4-6,8-9,11-12,23H,3H2,1-2H3
InChIKeyLKGORVFLVFTXAQ-UHFFFAOYSA-N
MW2172.98 g/mol
LogP23.89
Rot. Bonds21

About 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile

1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile (PubChem CID 159375547) has the molecular formula C131H115ClN16O12S and a molecular weight of 2172.98 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
PubChem CID159375547
Molecular FormulaC131H115ClN16O12S
Molecular Weight2172.98 g/mol
Exact Mass2170.83
IUPAC Name1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccc(CC#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)c(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C23H21ClN4O2.C23H23N3O3S.C22H17N3O.C22H20N2O3.C21H18N2O.C20H16N2O2/c1-3-28-21(20(15-25)19-10-9-18(30-2)14-22(19)28)11-6-16-4-7-17(8-5-16)27-23(29)26-13-12-24;1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-3-25-21(11-8-16-4-6-17(7-5-16)12-13-23)20(15-24)19-10-9-18(26-2)14-22(19)25;1-5-24-19(10-6-15-7-11-21(26-3)22(12-15)27-4)18(14-23)17-9-8-16(25-2)13-20(17)24;1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-7,9-10,14H,3,12H2,1-2H3;7-9,11-13H,5H2,1-4H3;5-8,10-11,13H,4H2,1-3H3;4-6,8-9,11-12,23H,3H2,1-2H3
InChIKeyLKGORVFLVFTXAQ-UHFFFAOYSA-N
XLogP23.89
TPSA368.69 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.98
LogP ≤ 523.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The IUPAC name of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile (CID 159375547) is 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile is CCn1c(C#Cc2ccc(CC#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)c(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The InChIKey is LKGORVFLVFTXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2.C23H23N3O3S.C22H17N3O.C22H20N2O3.C21H18N2O.C20H16N2O2/c1-3-28-21(20(15-25)19-10-9-18(30-2)14-22(19)28)11-6-16-4-7-17(8-5-16)27-23(29)26-13-12-24;1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-3-25-21(11-8-16-4-6-17(7-5-16)12-13-23)20(15-24)19-10-9-18(26-2)14-22(19)25;1-5-24-19(10-6-15-7-11-21(26-3)22(12-15)27-4)18(14-23)17-9-8-16(25-2)13-20(17)24;1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-7,9-10,14H,3,12H2,1-2H3;7-9,11-13H,5H2,1-4H3;5-8,10-11,13H,4H2,1-3H3;4-6,8-9,11-12,23H,3H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile has a molecular weight of 2172.98 g/mol, XLogP of 23.89, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(3,4-dimethoxyphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 159375547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).