4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C28H24ClN3O4S — CID 91937475

IUPAC4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cc(Cl)ccc21
InChIInChI=1S/C28H24ClN3O4S/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34/h4-16H,3,17H2,1-2H3,(H,33,34)
InChIKeyIXKDJXLFAVUVBU-UHFFFAOYSA-N
MW534.04 g/mol
LogP6.26
Rot. Bonds7

About 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 91937475) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID91937475
Molecular FormulaC28H24ClN3O4S
Molecular Weight534.04 g/mol
Exact Mass533.12
IUPAC Name4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cc(Cl)ccc21
InChIInChI=1S/C28H24ClN3O4S/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34/h4-16H,3,17H2,1-2H3,(H,33,34)
InChIKeyIXKDJXLFAVUVBU-UHFFFAOYSA-N
XLogP6.26
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid with MolForge

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Related Compounds

sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 140629141
4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937433
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
CID 91937478
sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937416
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
CID 117177444
4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 118719633
5-chloro-1-ethyl-2-(phenoxymethyl)indole
CID 117177204

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 91937475) is 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is CCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cc(Cl)ccc21.
What is the InChIKey of 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is IXKDJXLFAVUVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34/h4-16H,3,17H2,1-2H3,(H,33,34).
What are the key properties of 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 534.04 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91937475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).