(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

C20H23N3O3 — CID 66860925

IUPAC(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCOc1ccc2ccn(-c3c(/C=C(\CC)C(=O)O)c(C)nn3C)c2c1
InChIInChI=1S/C20H23N3O3/c1-5-14(20(24)25)11-17-13(3)21-22(4)19(17)23-10-9-15-7-8-16(26-6-2)12-18(15)23/h7-12H,5-6H2,1-4H3,(H,24,25)/b14-11+
InChIKeyWVYNCXOCDGJTMY-SDNWHVSQSA-N
MW353.42 g/mol
LogP3.95
Rot. Bonds6

About (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66860925) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66860925
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCOc1ccc2ccn(-c3c(/C=C(\CC)C(=O)O)c(C)nn3C)c2c1
InChIInChI=1S/C20H23N3O3/c1-5-14(20(24)25)11-17-13(3)21-22(4)19(17)23-10-9-15-7-8-16(26-6-2)12-18(15)23/h7-12H,5-6H2,1-4H3,(H,24,25)/b14-11+
InChIKeyWVYNCXOCDGJTMY-SDNWHVSQSA-N
XLogP3.95
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66860925) is (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CCOc1ccc2ccn(-c3c(/C=C(\CC)C(=O)O)c(C)nn3C)c2c1.
What is the InChIKey of (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is WVYNCXOCDGJTMY-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-14(20(24)25)11-17-13(3)21-22(4)19(17)23-10-9-15-7-8-16(26-6-2)12-18(15)23/h7-12H,5-6H2,1-4H3,(H,24,25)/b14-11+.
What are the key properties of (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66860925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).