[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

C₁₉H₂₂N₄O₂ — CID 120581488

About [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (PubChem CID 120581488) has the molecular formula C₁₉H₂₂N₄O₂ and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
• PubChem CID: 120581488
• Molecular Formula: C₁₉H₂₂N₄O₂
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.17
• IUPAC Name: [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
• SMILES: Cc1[nH]c2ccccc2c1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
• InChI: InChI=1S/C19H22N4O2/c1-12-18(15-5-3-4-6-17(15)21-12)19(25)23-9-14(11-24)16(10-23)13-7-20-22(2)8-13/h3-8,14,16,21,24H,9-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: LZQLQBMQTSCGJL-HOCLYGCPSA-N
• XLogP: 2.06
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?

The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (CID 120581488) is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.

What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?

The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is Cc1[nH]c2ccccc2c1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1.

What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?

The InChIKey is LZQLQBMQTSCGJL-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-18(15-5-3-4-6-17(15)21-12)19(25)23-9-14(11-24)16(10-23)13-7-20-22(2)8-13/h3-8,14,16,21,24H,9-11H2,1-2H3/t14-,16-/m0/s1.

What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is sourced from PubChem (CID 120581488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120581488 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.