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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile

C92H78ClN15O12S — CID 158795648

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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
SMILESCCn1c(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#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N
InChIInChI=1S/C23H21ClN4O2.C23H23N3O3S.C20H16N2O2.C16H11N3O3.C10H7N3O2/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;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22;1-22-14-5-2-12(3-6-14)18-10-11(9-17)15-7-4-13(19(20)21)8-16(15)18;1-6-9(5-11)8-3-2-7(13(14)15)4-10(8)12-6/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-6,8-9,11-12,23H,3H2,1-2H3;2-8,10H,1H3;2-4,12H,1H3
InChIKeyCBVDMQQLKGKWFE-UHFFFAOYSA-N
MW1653.25 g/mol
LogP17.35
Rot. Bonds16

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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile (PubChem CID 158795648) has the molecular formula C92H78ClN15O12S and a molecular weight of 1653.25 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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
PubChem CID158795648
Molecular FormulaC92H78ClN15O12S
Molecular Weight1653.25 g/mol
Exact Mass1651.54
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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
SMILESCCn1c(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#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N
InChIInChI=1S/C23H21ClN4O2.C23H23N3O3S.C20H16N2O2.C16H11N3O3.C10H7N3O2/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;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22;1-22-14-5-2-12(3-6-14)18-10-11(9-17)15-7-4-13(19(20)21)8-16(15)18;1-6-9(5-11)8-3-2-7(13(14)15)4-10(8)12-6/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-6,8-9,11-12,23H,3H2,1-2H3;2-8,10H,1H3;2-4,12H,1H3
InChIKeyCBVDMQQLKGKWFE-UHFFFAOYSA-N
XLogP17.35
TPSA376.40 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.25
LogP ≤ 517.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile (CID 158795648) 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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile is 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#Cc2cccc(O)c2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N.
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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile?
The InChIKey is CBVDMQQLKGKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2.C23H23N3O3S.C20H16N2O2.C16H11N3O3.C10H7N3O2/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;1-3-22-19(10-7-14-5-4-6-15(23)11-14)18(13-21)17-9-8-16(24-2)12-20(17)22;1-22-14-5-2-12(3-6-14)18-10-11(9-17)15-7-4-13(19(20)21)8-16(15)18;1-6-9(5-11)8-3-2-7(13(14)15)4-10(8)12-6/h4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-6,8-9,11-12,23H,3H2,1-2H3;2-8,10H,1H3;2-4,12H,1H3.
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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile has a molecular weight of 1653.25 g/mol, XLogP of 17.35, 16 rotatable bonds, 4 hydrogen bond donors, and 21 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;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile is sourced from PubChem (CID 158795648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).