4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

C88H93ClN12O15S3 — CID 159711368

IUPAC4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCCCCOc1ccc(S(=O)(=O)Cl)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCC#N)c3cc(OC)ccc32)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCc3nn[nH]n3)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(/C=C/C#N)c2c1.COc1ccc2[nH]cc(C=O)c2c1.COc1ccc2[nH]cc(CCC#N)c2c1
InChIInChI=1S/C22H25N5O4S.C22H24N2O4S.C12H12N2O.C12H10N2O.C10H13ClO3S.C10H9NO2/c1-3-4-13-31-17-6-9-19(10-7-17)32(28,29)27-15-16(5-12-22-23-25-26-24-22)20-14-18(30-2)8-11-21(20)27;1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)24-16-17(6-5-13-23)21-15-19(27-2)9-12-22(21)24;2*1-15-10-4-5-12-11(7-10)9(8-14-12)3-2-6-13;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,24,25,26);7-12,15-16H,3-6,14H2,1-2H3;4-5,7-8,14H,2-3H2,1H3;2-5,7-8,14H,1H3;4-7H,2-3,8H2,1H3;2-6,11H,1H3/b;;;3-2+;;
InChIKeyMYWNHPMPRBQIPX-PJXGCUGNSA-N
MW1690.43 g/mol
LogP18.01
Rot. Bonds31

About 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 159711368) has the molecular formula C88H93ClN12O15S3 and a molecular weight of 1690.43 g/mol. Its IUPAC name is 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID159711368
Molecular FormulaC88H93ClN12O15S3
Molecular Weight1690.43 g/mol
Exact Mass1688.57
IUPAC Name4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCCCCOc1ccc(S(=O)(=O)Cl)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCC#N)c3cc(OC)ccc32)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCc3nn[nH]n3)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(/C=C/C#N)c2c1.COc1ccc2[nH]cc(C=O)c2c1.COc1ccc2[nH]cc(CCC#N)c2c1
InChIInChI=1S/C22H25N5O4S.C22H24N2O4S.C12H12N2O.C12H10N2O.C10H13ClO3S.C10H9NO2/c1-3-4-13-31-17-6-9-19(10-7-17)32(28,29)27-15-16(5-12-22-23-25-26-24-22)20-14-18(30-2)8-11-21(20)27;1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)24-16-17(6-5-13-23)21-15-19(27-2)9-12-22(21)24;2*1-15-10-4-5-12-11(7-10)9(8-14-12)3-2-6-13;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,24,25,26);7-12,15-16H,3-6,14H2,1-2H3;4-5,7-8,14H,2-3H2,1H3;2-5,7-8,14H,1H3;4-7H,2-3,8H2,1H3;2-6,11H,1H3/b;;;3-2+;;
InChIKeyMYWNHPMPRBQIPX-PJXGCUGNSA-N
XLogP18.01
TPSA376.39 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.43
LogP ≤ 518.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile 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

(3R)-3-[5-[(2,6-dichlorophenyl)methoxy]-3-formylindol-1-yl]butanenitrile;4-[5-[(2,6-dichlorophenyl)methoxy]-3-formylindol-1-yl]butanenitrile;5-[(2,6-dichlorophenyl)methoxy]-1H-indole;(3R)-3-[5-[(2,6-dichlorophenyl)methoxy]indol-1-yl]butanenitrile;4-[5-[(2,6-dichlorophenyl)methoxy]indol-1-yl]butanenitrile;4-[5-[(2,6-dichlorophenyl)methoxy]-3-propanoylindol-1-yl]butanenitrile;1-[5-[(2,6-dichlorophenyl)methoxy]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]propan-1-one;1H-indol-5-ol
CID 157535306
ethyl 2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate;ethyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylic acid
CID 158071786
CID 158476025
CID 158476025
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;tris(5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde);propanedioic acid
CID 159696311
CID 159820265
CID 159820265
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid;(E)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoic acid;propanedioic acid
CID 160406817
2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate
CID 161271521
methane;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid;(E)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoic acid;propanedioic acid
CID 161457057
CID 161551824
CID 161551824
CID 161738771
CID 161738771
CID 162087387
CID 162087387

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 159711368) is 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is CCCCOc1ccc(S(=O)(=O)Cl)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCC#N)c3cc(OC)ccc32)cc1.CCCCOc1ccc(S(=O)(=O)n2cc(CCc3nn[nH]n3)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(/C=C/C#N)c2c1.COc1ccc2[nH]cc(C=O)c2c1.COc1ccc2[nH]cc(CCC#N)c2c1.
What is the InChIKey of 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is MYWNHPMPRBQIPX-PJXGCUGNSA-N. The full InChI is InChI=1S/C22H25N5O4S.C22H24N2O4S.C12H12N2O.C12H10N2O.C10H13ClO3S.C10H9NO2/c1-3-4-13-31-17-6-9-19(10-7-17)32(28,29)27-15-16(5-12-22-23-25-26-24-22)20-14-18(30-2)8-11-21(20)27;1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)24-16-17(6-5-13-23)21-15-19(27-2)9-12-22(21)24;2*1-15-10-4-5-12-11(7-10)9(8-14-12)3-2-6-13;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,24,25,26);7-12,15-16H,3-6,14H2,1-2H3;4-5,7-8,14H,2-3H2,1H3;2-5,7-8,14H,1H3;4-7H,2-3,8H2,1H3;2-6,11H,1H3/b;;;3-2+;;.
What are the key properties of 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 1690.43 g/mol, XLogP of 18.01, 31 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzenesulfonyl chloride;3-[1-(4-butoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanenitrile;1-(4-butoxyphenyl)sulfonyl-5-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]indole;5-methoxy-1H-indole-3-carbaldehyde;3-(5-methoxy-1H-indol-3-yl)propanenitrile;(E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 159711368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).