(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

C21H20N2O5 — CID 5329166

IUPAC(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C21H20N2O5/c24-19(25)8-6-13-12-3-1-2-4-16(12)22-18(13)10-15-14-9-11(21(27)28)5-7-17(14)23-20(15)26/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28)/b15-10-
InChIKeyWEEGIHLRCOYVPM-GDNBJRDFSA-N
MW380.40 g/mol
LogP3.10
Rot. Bonds5

About (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 5329166) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID5329166
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C21H20N2O5/c24-19(25)8-6-13-12-3-1-2-4-16(12)22-18(13)10-15-14-9-11(21(27)28)5-7-17(14)23-20(15)26/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28)/b15-10-
InChIKeyWEEGIHLRCOYVPM-GDNBJRDFSA-N
XLogP3.10
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 5329166) is (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2.
What is the InChIKey of (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is WEEGIHLRCOYVPM-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-19(25)8-6-13-12-3-1-2-4-16(12)22-18(13)10-15-14-9-11(21(27)28)5-7-17(14)23-20(15)26/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28)/b15-10-.
What are the key properties of (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
(3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 5329166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).