(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

C19H18N2O5 — CID 5329147

IUPAC(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C19H18N2O5/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19(25)26)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b14-8-
InChIKeyAVQJNCBAUVLRRN-ZSOIEALJSA-N
MW354.36 g/mol
LogP2.84
Rot. Bonds5

About (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 5329147) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID5329147
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C19H18N2O5/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19(25)26)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b14-8-
InChIKeyAVQJNCBAUVLRRN-ZSOIEALJSA-N
XLogP2.84
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 5329147) is (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O.
What is the InChIKey of (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is AVQJNCBAUVLRRN-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19(25)26)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b14-8-.
What are the key properties of (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
(3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 5329147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).