4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate

C35H32N6O8S2 — CID 160563144

IUPAC4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C19H17N3O5S.C16H15N3O3S/c1-27-17(23)10-5-12-3-2-4-16-18(12)15(19(24)22-16)11-21-13-6-8-14(9-7-13)28(20,25)26;1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);2-9,19-20H,1H3,(H2,17,21,22)/b10-5+,21-11+;18-9+
InChIKeySCPSONPVENTLDQ-KSGKFOHXSA-N
MW728.81 g/mol
LogP5.04
Rot. Bonds8

About 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate

4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate (PubChem CID 160563144) has the molecular formula C35H32N6O8S2 and a molecular weight of 728.81 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate
PubChem CID160563144
Molecular FormulaC35H32N6O8S2
Molecular Weight728.81 g/mol
Exact Mass728.17
IUPAC Name4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C19H17N3O5S.C16H15N3O3S/c1-27-17(23)10-5-12-3-2-4-16-18(12)15(19(24)22-16)11-21-13-6-8-14(9-7-13)28(20,25)26;1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);2-9,19-20H,1H3,(H2,17,21,22)/b10-5+,21-11+;18-9+
InChIKeySCPSONPVENTLDQ-KSGKFOHXSA-N
XLogP5.04
TPSA243.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate?
The IUPAC name of 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate (CID 160563144) is 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate.
What is the SMILES notation for 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate?
The canonical SMILES for 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.
What is the InChIKey of 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate?
The InChIKey is SCPSONPVENTLDQ-KSGKFOHXSA-N. The full InChI is InChI=1S/C19H17N3O5S.C16H15N3O3S/c1-27-17(23)10-5-12-3-2-4-16-18(12)15(19(24)22-16)11-21-13-6-8-14(9-7-13)28(20,25)26;1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);2-9,19-20H,1H3,(H2,17,21,22)/b10-5+,21-11+;18-9+.
What are the key properties of 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate?
4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate has a molecular weight of 728.81 g/mol, XLogP of 5.04, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate is sourced from PubChem (CID 160563144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).