5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid

C25H23ClN2O5S — CID 72637767

IUPAC5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C25H23ClN2O5S/c1-14-22(25(30)31)18(6-4-12-34(2,32)33)21(27-14)13-19-23-17(15-8-10-16(26)11-9-15)5-3-7-20(23)28-24(19)29/h3,5,7-11,13,27H,4,6,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyYSEDVVWVCWIMCF-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.81
Rot. Bonds7

About 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid

5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 72637767) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid
PubChem CID72637767
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C25H23ClN2O5S/c1-14-22(25(30)31)18(6-4-12-34(2,32)33)21(27-14)13-19-23-17(15-8-10-16(26)11-9-15)5-3-7-20(23)28-24(19)29/h3,5,7-11,13,27H,4,6,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyYSEDVVWVCWIMCF-UHFFFAOYSA-N
XLogP4.81
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.81
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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Related Compounds

(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate
CID 159942249
(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59989638
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
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
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69032764
5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941318
N-[2-(diethylamino)ethyl]-5-[[4-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941347
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 68793081
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 11455625

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid (CID 72637767) is 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is YSEDVVWVCWIMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-14-22(25(30)31)18(6-4-12-34(2,32)33)21(27-14)13-19-23-17(15-8-10-16(26)11-9-15)5-3-7-20(23)28-24(19)29/h3,5,7-11,13,27H,4,6,12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid?
5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 498.99 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 72637767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).