6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide

C109H98Br2N16O12S3 — CID 161145063

IUPAC6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(Br)cc21.COc1ccc(-n2cc(C#N)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H21N3O3S.C21H19N3O3S.C20H19N3O2.C19H19N3O3S.C16H11BrN2O.C11H9BrN2/c1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;1-4-24-20(19(14-22)18-11-10-17(27-2)13-21(18)24)12-7-15-5-8-16(9-6-15)23-28(3,25)26;1-4-23-19-11-16(25-3)9-10-17(19)18(12-21)20(23)14-5-7-15(8-6-14)22-13(2)24;1-4-22-18-11-15(25-2)9-10-16(18)17(12-20)19(22)13-5-7-14(8-6-13)21-26(3,23)24;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h6-7,9-12,14,24H,4-5H2,1-3H3;5-6,8-11,13,23H,4H2,1-3H3;5-11H,4H2,1-3H3,(H,22,24);5-11,21H,4H2,1-3H3;2-8,10H,1H3;3-5,7H,2H2,1H3
InChIKeyUNXZOJPRMDYSTO-UHFFFAOYSA-N
MW2080.09 g/mol
LogP22.33
Rot. Bonds21

About 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide

6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide (PubChem CID 161145063) has the molecular formula C109H98Br2N16O12S3 and a molecular weight of 2080.09 g/mol. Its IUPAC name is 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
PubChem CID161145063
Molecular FormulaC109H98Br2N16O12S3
Molecular Weight2080.09 g/mol
Exact Mass2076.51
IUPAC Name6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(Br)cc21.COc1ccc(-n2cc(C#N)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H21N3O3S.C21H19N3O3S.C20H19N3O2.C19H19N3O3S.C16H11BrN2O.C11H9BrN2/c1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;1-4-24-20(19(14-22)18-11-10-17(27-2)13-21(18)24)12-7-15-5-8-16(9-6-15)23-28(3,25)26;1-4-23-19-11-16(25-3)9-10-17(19)18(12-21)20(23)14-5-7-15(8-6-14)22-13(2)24;1-4-22-18-11-15(25-2)9-10-16(18)17(12-20)19(22)13-5-7-14(8-6-13)21-26(3,23)24;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h6-7,9-12,14,24H,4-5H2,1-3H3;5-6,8-11,13,23H,4H2,1-3H3;5-11H,4H2,1-3H3,(H,22,24);5-11,21H,4H2,1-3H3;2-8,10H,1H3;3-5,7H,2H2,1H3
InChIKeyUNXZOJPRMDYSTO-UHFFFAOYSA-N
XLogP22.33
TPSA386.08 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms142
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002080.09
LogP ≤ 522.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?
The IUPAC name of 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide (CID 161145063) is 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide is CCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(Br)cc21.COc1ccc(-n2cc(C#N)c3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?
The InChIKey is UNXZOJPRMDYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.C21H19N3O3S.C20H19N3O2.C19H19N3O3S.C16H11BrN2O.C11H9BrN2/c1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;1-4-24-20(19(14-22)18-11-10-17(27-2)13-21(18)24)12-7-15-5-8-16(9-6-15)23-28(3,25)26;1-4-23-19-11-16(25-3)9-10-17(19)18(12-21)20(23)14-5-7-15(8-6-14)22-13(2)24;1-4-22-18-11-15(25-2)9-10-16(18)17(12-20)19(22)13-5-7-14(8-6-13)21-26(3,23)24;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h6-7,9-12,14,24H,4-5H2,1-3H3;5-6,8-11,13,23H,4H2,1-3H3;5-11H,4H2,1-3H3,(H,22,24);5-11,21H,4H2,1-3H3;2-8,10H,1H3;3-5,7H,2H2,1H3.
What are the key properties of 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?
6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide has a molecular weight of 2080.09 g/mol, XLogP of 22.33, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 161145063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).