3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid

C18H17ClN2O5S — CID 73096116

IUPAC3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(CCC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C18H17ClN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYNPVPRJOXYJDCD-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 73096116) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID73096116
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(CCC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C18H17ClN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYNPVPRJOXYJDCD-UHFFFAOYSA-N
XLogP2.89
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.89
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

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
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
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
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
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-[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-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123234804
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 161427930
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid (CID 73096116) is 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(CCC(=O)O)c1S(C)(=O)=O.
What is the InChIKey of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is YNPVPRJOXYJDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 408.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 73096116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).