3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

About 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 59986971) has the molecular formula C25H24ClN3O7S2 and a molecular weight of 578.07 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name	3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID	59986971
Molecular Formula	C25H24ClN3O7S2
Molecular Weight	578.07 g/mol
Exact Mass	577.07
IUPAC Name	3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C25H24ClN3O7S2/c1-14-24(37(33,34)16-6-4-15(26)5-7-16)18(9-11-23(30)31)22(27-14)13-20-19-12-17(38(35,36)29(2)3)8-10-21(19)28-25(20)32/h4-8,10,12-13,27H,9,11H2,1-3H3,(H,28,32)(H,30,31)/b20-13-
InChIKey	NMSTYCKJFZKPQO-MOSHPQCFSA-N
XLogP	3.57
TPSA	153.71 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (CID 59986971) is 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is NMSTYCKJFZKPQO-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H24ClN3O7S2/c1-14-24(37(33,34)16-6-4-15(26)5-7-16)18(9-11-23(30)31)22(27-14)13-20-19-12-17(38(35,36)29(2)3)8-10-21(19)28-25(20)32/h4-8,10,12-13,27H,9,11H2,1-3H3,(H,28,32)(H,30,31)/b20-13-.

What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 578.07 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 59986971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).