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

C18H16N2O5 — CID 5329139

IUPAC(3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H16N2O5/c1-9-11(3-5-16(21)22)8-19-15(9)7-13-12-6-10(18(24)25)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b13-7-
InChIKeyPBQQBKGLQWKLKQ-QPEQYQDCSA-N
MW340.34 g/mol
LogP2.53
Rot. Bonds5

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

(3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 5329139) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID5329139
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H16N2O5/c1-9-11(3-5-16(21)22)8-19-15(9)7-13-12-6-10(18(24)25)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b13-7-
InChIKeyPBQQBKGLQWKLKQ-QPEQYQDCSA-N
XLogP2.53
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.53
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-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 5329139) is (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is PBQQBKGLQWKLKQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-9-11(3-5-16(21)22)8-19-15(9)7-13-12-6-10(18(24)25)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b13-7-.
What are the key properties of (3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
(3Z)-3-[[4-(2-carboxyethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.53, 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-methyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 5329139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).