4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C26H20ClN3O4S — CID 91937552

IUPAC4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc3[nH]cc(Cl)c3c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C26H20ClN3O4S/c1-16-21-5-3-2-4-19(21)13-29-25(16)30(15-17-6-11-24-22(12-17)23(27)14-28-24)35(33,34)20-9-7-18(8-10-20)26(31)32/h2-14,28H,15H2,1H3,(H,31,32)
InChIKeyBOIFQEQCUXPMRH-UHFFFAOYSA-N
MW505.98 g/mol
LogP5.77
Rot. Bonds6

About 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 91937552) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID91937552
Molecular FormulaC26H20ClN3O4S
Molecular Weight505.98 g/mol
Exact Mass505.09
IUPAC Name4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc3[nH]cc(Cl)c3c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C26H20ClN3O4S/c1-16-21-5-3-2-4-19(21)13-29-25(16)30(15-17-6-11-24-22(12-17)23(27)14-28-24)35(33,34)20-9-7-18(8-10-20)26(31)32/h2-14,28H,15H2,1H3,(H,31,32)
InChIKeyBOIFQEQCUXPMRH-UHFFFAOYSA-N
XLogP5.77
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl][(1-ethyl-1H-indazol-5-yl)methyl]sulfamoyl}benzoic acid
CID 56952982
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
4-[1H-indol-6-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 68289386
4-[(3-Chloro-1-methylindol-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 68289745
4-[(1-Methylindol-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 89914161
4-[(3-chloro-1H-indol-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 89914453
Sodium 4-[(5-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937422
Sodium 4-[(1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937470
Sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937472
Sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937474
Sodium 4-[(6-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937476
Sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937482

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 91937552) is 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc3[nH]cc(Cl)c3c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is BOIFQEQCUXPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-16-21-5-3-2-4-19(21)13-29-25(16)30(15-17-6-11-24-22(12-17)23(27)14-28-24)35(33,34)20-9-7-18(8-10-20)26(31)32/h2-14,28H,15H2,1H3,(H,31,32).
What are the key properties of 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 505.98 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1H-indol-5-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91937552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).