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

C29H22ClFN2O5S — CID 11192294

IUPAC3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClFN2O5S/c1-16-28(39(37,38)20-10-8-18(30)9-11-20)22(12-13-26(34)35)25(32-16)15-23-27-21(17-4-2-5-19(31)14-17)6-3-7-24(27)33-29(23)36/h2-11,14-15,32H,12-13H2,1H3,(H,33,36)(H,34,35)/b23-15-
InChIKeyIVVLPKAYAHEFRV-HAHDFKILSA-N
MW565.02 g/mol
LogP6.13
Rot. Bonds7

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

3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11192294) has the molecular formula C29H22ClFN2O5S and a molecular weight of 565.02 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID11192294
Molecular FormulaC29H22ClFN2O5S
Molecular Weight565.02 g/mol
Exact Mass564.09
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClFN2O5S/c1-16-28(39(37,38)20-10-8-18(30)9-11-20)22(12-13-26(34)35)25(32-16)15-23-27-21(17-4-2-5-19(31)14-17)6-3-7-24(27)33-29(23)36/h2-11,14-15,32H,12-13H2,1H3,(H,33,36)(H,34,35)/b23-15-
InChIKeyIVVLPKAYAHEFRV-HAHDFKILSA-N
XLogP6.13
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-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)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (CID 11192294) is 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-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)-[4-(3-fluorophenyl)-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)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is IVVLPKAYAHEFRV-HAHDFKILSA-N. The full InChI is InChI=1S/C29H22ClFN2O5S/c1-16-28(39(37,38)20-10-8-18(30)9-11-20)22(12-13-26(34)35)25(32-16)15-23-27-21(17-4-2-5-19(31)14-17)6-3-7-24(27)33-29(23)36/h2-11,14-15,32H,12-13H2,1H3,(H,33,36)(H,34,35)/b23-15-.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 565.02 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11192294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).