methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate

C17H19N3O2 — CID 171476984

IUPACmethyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(-c3cnn(C(C)C)c3)ccc12
InChIInChI=1S/C17H19N3O2/c1-11(2)20-9-13(8-18-20)12-5-6-14-15(17(21)22-4)10-19(3)16(14)7-12/h5-11H,1-4H3
InChIKeyOJFJALKNJIEMNV-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.41
Rot. Bonds3

About methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate

methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate (PubChem CID 171476984) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
PubChem CID171476984
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namemethyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(-c3cnn(C(C)C)c3)ccc12
InChIInChI=1S/C17H19N3O2/c1-11(2)20-9-13(8-18-20)12-5-6-14-15(17(21)22-4)10-19(3)16(14)7-12/h5-11H,1-4H3
InChIKeyOJFJALKNJIEMNV-UHFFFAOYSA-N
XLogP3.41
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate 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 methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The IUPAC name of methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate (CID 171476984) is methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate is COC(=O)c1cn(C)c2cc(-c3cnn(C(C)C)c3)ccc12.
What is the InChIKey of methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The InChIKey is OJFJALKNJIEMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11(2)20-9-13(8-18-20)12-5-6-14-15(17(21)22-4)10-19(3)16(14)7-12/h5-11H,1-4H3.
What are the key properties of methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate is sourced from PubChem (CID 171476984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).