3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid

C21H20Cl2N4O6S — CID 130408666

IUPAC3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H20Cl2N4O6S/c1-11(9-18(28)29)24-21(31)26-34(32,33)13-5-3-12(4-6-13)25-20(30)17-10-14-16(27(17)2)8-7-15(22)19(14)23/h3-8,10-11H,9H2,1-2H3,(H,25,30)(H,28,29)(H2,24,26,31)
InChIKeyPJJNGOZGDXXCQX-UHFFFAOYSA-N
MW527.39 g/mol
LogP3.59
Rot. Bonds7

About 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid

3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid (PubChem CID 130408666) has the molecular formula C21H20Cl2N4O6S and a molecular weight of 527.39 g/mol. Its IUPAC name is 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
PubChem CID130408666
Molecular FormulaC21H20Cl2N4O6S
Molecular Weight527.39 g/mol
Exact Mass526.05
IUPAC Name3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H20Cl2N4O6S/c1-11(9-18(28)29)24-21(31)26-34(32,33)13-5-3-12(4-6-13)25-20(30)17-10-14-16(27(17)2)8-7-15(22)19(14)23/h3-8,10-11H,9H2,1-2H3,(H,25,30)(H,28,29)(H2,24,26,31)
InChIKeyPJJNGOZGDXXCQX-UHFFFAOYSA-N
XLogP3.59
TPSA146.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

(3R)-3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid
CID 130408567
4,5-dichloro-N-[4-(4-hydroxybutan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
CID 130420714
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598
N-[4-[carbamoyl(2-hydroxypropyl)sulfamoyl]phenyl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408721
4,5-dichloro-1-methyl-N-[4-(pyrazin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420421
4-chloro-5-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 145367844
N-[4-[carbamoyl(propan-2-yl)sulfamoyl]phenyl]-4-chloro-5-fluoro-1-methylindole-2-carboxamide
CID 130408703
5-chloro-N-[4-(2-hydroxypropan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
CID 145039684
5-chloro-4-fluoro-1-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420435
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
CID 158739734
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid (CID 130408666) is 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.
What is the InChIKey of 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid?
The InChIKey is PJJNGOZGDXXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O6S/c1-11(9-18(28)29)24-21(31)26-34(32,33)13-5-3-12(4-6-13)25-20(30)17-10-14-16(27(17)2)8-7-15(22)19(14)23/h3-8,10-11H,9H2,1-2H3,(H,25,30)(H,28,29)(H2,24,26,31).
What are the key properties of 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid?
3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid has a molecular weight of 527.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]phenyl]sulfonylcarbamoylamino]butanoic acid is sourced from PubChem (CID 130408666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).