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

C76H75ClN4O26S4 — CID 161457057

IUPACmethane;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
SMILESC.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O
InChIInChI=1S/C19H19NO6S.C19H17NO6S.C17H15NO5S.C10H9NO2.C7H7ClO3S.C3H4O4.CH4/c2*1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;1-22-13-3-6-15(7-4-13)24(20,21)18-10-12(11-19)16-9-14(23-2)5-8-17(16)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7;/h4-9,11-12H,3,10H2,1-2H3,(H,21,22);3-12H,1-2H3,(H,21,22);3-11H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7);1H4/b;10-3+;;;;;
InChIKeyWBHFUJSJTZSUJE-JNQQWBOYSA-N
MW1624.16 g/mol
LogP12.41
Rot. Bonds24

About 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

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 (PubChem CID 161457057) has the molecular formula C76H75ClN4O26S4 and a molecular weight of 1624.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID161457057
Molecular FormulaC76H75ClN4O26S4
Molecular Weight1624.16 g/mol
Exact Mass1622.32
IUPAC Namemethane;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
SMILESC.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O
InChIInChI=1S/C19H19NO6S.C19H17NO6S.C17H15NO5S.C10H9NO2.C7H7ClO3S.C3H4O4.CH4/c2*1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;1-22-13-3-6-15(7-4-13)24(20,21)18-10-12(11-19)16-9-14(23-2)5-8-17(16)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7;/h4-9,11-12H,3,10H2,1-2H3,(H,21,22);3-12H,1-2H3,(H,21,22);3-11H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7);1H4/b;10-3+;;;;;
InChIKeyWBHFUJSJTZSUJE-JNQQWBOYSA-N
XLogP12.41
TPSA424.32 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.16
LogP ≤ 512.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1H-indole;3-(5-methoxy-1H-indol-3-yl)propanoic acid;3-[5-methoxy-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylindol-3-yl]propanoic acid;3-[5-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]indol-3-yl]propanoic acid
CID 157563083
methane;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;(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane;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 157208750
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;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid
CID 158513626
dilithium;3-(5-methoxy-1H-indol-3-yl)-1H-indole-2-carboxylic acid;3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid;methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate;tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane;dihydroxide
CID 159261687
lithium;bis(dichloromethane);(5-hydroxy-1H-indol-3-yl)-(1H-indol-3-yl)methanone;1H-indol-3-yl-(5-methoxy-1H-indol-3-yl)methanone;3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole;methane;[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-[1-(4-methylphenyl)sulfonylindol-3-yl]methanol;[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-[1-(4-methylphenyl)sulfonylindol-3-yl]methanone;tribromoborane;hydroxide
CID 159543283
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;tris(5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde);propanedioic acid
CID 159696311
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
CID 159820265
CID 159820265
4-methylbenzenesulfonyl chloride;3-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]pyrrole-2,5-dione;3-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 160190620
5-bromothiophene-2-sulfonyl chloride;ethyl 3-[1-(5-bromothiophen-2-yl)sulfonyl-5-methoxyindol-3-yl]propanoate;ethyl 3-(5-methoxy-1H-indol-3-yl)propanoate;ethyl (E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enoate;ethyl 3-[5-methoxy-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoate;5-methoxy-1H-indole-3-carbaldehyde;3-[5-methoxy-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid;(4-methoxyphenyl)boronic acid
CID 160392086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is WBHFUJSJTZSUJE-JNQQWBOYSA-N. The full InChI is InChI=1S/C19H19NO6S.C19H17NO6S.C17H15NO5S.C10H9NO2.C7H7ClO3S.C3H4O4.CH4/c2*1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;1-22-13-3-6-15(7-4-13)24(20,21)18-10-12(11-19)16-9-14(23-2)5-8-17(16)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7;/h4-9,11-12H,3,10H2,1-2H3,(H,21,22);3-12H,1-2H3,(H,21,22);3-11H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7);1H4/b;10-3+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1624.16 g/mol, XLogP of 12.41, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161457057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).