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

C18H15ClN2O5 — CID 54419574

IUPAC4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O
InChIInChI=1S/C18H15ClN2O5/c1-8-10(3-5-15(22)23)14(20-16(8)18(25)26)7-12-11-6-9(19)2-4-13(11)21-17(12)24/h2,4,6-7,20H,3,5H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyVZVJJLXDLLLWKK-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.18
Rot. Bonds5

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

4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 54419574) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID54419574
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O
InChIInChI=1S/C18H15ClN2O5/c1-8-10(3-5-15(22)23)14(20-16(8)18(25)26)7-12-11-6-9(19)2-4-13(11)21-17(12)24/h2,4,6-7,20H,3,5H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyVZVJJLXDLLLWKK-UHFFFAOYSA-N
XLogP3.18
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
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
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-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
CID 57143605
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
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-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123234804

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 54419574) is 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VZVJJLXDLLLWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-8-10(3-5-15(22)23)14(20-16(8)18(25)26)7-12-11-6-9(19)2-4-13(11)21-17(12)24/h2,4,6-7,20H,3,5H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 374.78 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 54419574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).