sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C27H22N3NaO4S — CID 91937470

IUPACsodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3ccccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H23N3O4S.Na/c1-18-24-9-5-3-8-21(24)16-28-26(18)30(17-22-15-20-7-4-6-10-25(20)29(22)2)35(33,34)23-13-11-19(12-14-23)27(31)32;/h3-16H,17H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyIGKZNAQDGIQFFF-UHFFFAOYSA-M
MW507.55 g/mol
LogP0.80
Rot. Bonds6

About sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937470) has the molecular formula C27H22N3NaO4S and a molecular weight of 507.55 g/mol. Its IUPAC name is sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937470
Molecular FormulaC27H22N3NaO4S
Molecular Weight507.55 g/mol
Exact Mass507.12
IUPAC Namesodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3ccccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H23N3O4S.Na/c1-18-24-9-5-3-8-21(24)16-28-26(18)30(17-22-15-20-7-4-6-10-25(20)29(22)2)35(33,34)23-13-11-19(12-14-23)27(31)32;/h3-16H,17H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyIGKZNAQDGIQFFF-UHFFFAOYSA-M
XLogP0.80
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937470) is sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2cc3ccccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is IGKZNAQDGIQFFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N3O4S.Na/c1-18-24-9-5-3-8-21(24)16-28-26(18)30(17-22-15-20-7-4-6-10-25(20)29(22)2)35(33,34)23-13-11-19(12-14-23)27(31)32;/h3-16H,17H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 507.55 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).