methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate

C20H17N3O2 — CID 137048066

IUPACmethyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)15-8-7-14-10-18(21-17(14)11-15)19-12-16(22-23-19)9-13-5-3-2-4-6-13/h2-8,10-12,21H,9H2,1H3,(H,22,23)
InChIKeyIFYUEKDCNMWZDX-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate

methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate (PubChem CID 137048066) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate
PubChem CID137048066
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)15-8-7-14-10-18(21-17(14)11-15)19-12-16(22-23-19)9-13-5-3-2-4-6-13/h2-8,10-12,21H,9H2,1H3,(H,22,23)
InChIKeyIFYUEKDCNMWZDX-UHFFFAOYSA-N
XLogP3.94
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
2-benzyl-N-hydroxy-1H-indole-6-carboxamide
CID 87783085
methyl 2-(2-methylpropyl)-1H-indole-6-carboxylate
CID 22627278
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
methyl 2-(trifluoromethyl)-1H-indole-6-carboxylate
CID 73425268
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952
methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516650
methyl 2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1H-indole-6-carboxylate
CID 102038664
methyl 2-oxo-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinoline-7-carboxylate
CID 69453571

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate (CID 137048066) is methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate is COC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1.
What is the InChIKey of methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate?
The InChIKey is IFYUEKDCNMWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-20(24)15-8-7-14-10-18(21-17(14)11-15)19-12-16(22-23-19)9-13-5-3-2-4-6-13/h2-8,10-12,21H,9H2,1H3,(H,22,23).
What are the key properties of methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate?
methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 137048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).