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

C19H23N3O3 — CID 66859740

IUPAC2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-5-13(19(23)24)10-16-12(2)20-21(3)18(16)22-9-8-14-6-7-15(25-4)11-17(14)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyAWGMDFJCRCTUPB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds5

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

2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66859740) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66859740
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-5-13(19(23)24)10-16-12(2)20-21(3)18(16)22-9-8-14-6-7-15(25-4)11-17(14)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyAWGMDFJCRCTUPB-UHFFFAOYSA-N
XLogP3.31
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic 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 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66859740) is 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1c(C)nn(C)c1N1CCc2ccc(OC)cc21)C(=O)O.
What is the InChIKey of 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is AWGMDFJCRCTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-5-13(19(23)24)10-16-12(2)20-21(3)18(16)22-9-8-14-6-7-15(25-4)11-17(14)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,23,24).
What are the key properties of 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66859740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).