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

C34H29IN6O8S2 — CID 162168101

IUPAC4-[(2-hydroxy-4-iodo-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.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1
InChIInChI=1S/C19H17N3O5S.C15H12IN3O3S/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;16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);1-8,19-20H,(H2,17,21,22)/b10-5+,21-11+;18-8+
InChIKeyCRLCDVCUBYRPLW-BMGJYKOTSA-N
MW840.68 g/mol
LogP5.33
Rot. Bonds8

About 4-[(2-hydroxy-4-iodo-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-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate (PubChem CID 162168101) has the molecular formula C34H29IN6O8S2 and a molecular weight of 840.68 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-iodo-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-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate
PubChem CID162168101
Molecular FormulaC34H29IN6O8S2
Molecular Weight840.68 g/mol
Exact Mass840.05
IUPAC Name4-[(2-hydroxy-4-iodo-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.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1
InChIInChI=1S/C19H17N3O5S.C15H12IN3O3S/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;16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);1-8,19-20H,(H2,17,21,22)/b10-5+,21-11+;18-8+
InChIKeyCRLCDVCUBYRPLW-BMGJYKOTSA-N
XLogP5.33
TPSA243.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.68
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-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-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide;methyl (E)-3-[2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indol-4-yl]prop-2-enoate (CID 162168101) is 4-[(2-hydroxy-4-iodo-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-iodo-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-iodo-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.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1.
What is the InChIKey of 4-[(2-hydroxy-4-iodo-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 CRLCDVCUBYRPLW-BMGJYKOTSA-N. The full InChI is InChI=1S/C19H17N3O5S.C15H12IN3O3S/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;16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22/h2-11,22,24H,1H3,(H2,20,25,26);1-8,19-20H,(H2,17,21,22)/b10-5+,21-11+;18-8+.
What are the key properties of 4-[(2-hydroxy-4-iodo-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-iodo-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 840.68 g/mol, XLogP of 5.33, 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-iodo-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 162168101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).