1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

C19H22N4O2 — CID 134698628

About 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 134698628) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• PubChem CID: 134698628
• Molecular Formula: C19H22N4O2
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.17
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C19H22N4O2/c1-12-6-15(22-21-12)7-14-10-23(11-18(14)24)19(25)8-13-9-20-17-5-3-2-4-16(13)17/h2-6,9,14,18,20,24H,7-8,10-11H2,1H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: UPGNWLVHJIRFKI-RDTXWAMCSA-N
• XLogP: 1.80
• TPSA: 85.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 134698628) is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@H]2O)n[nH]1.

What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The InChIKey is UPGNWLVHJIRFKI-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-6-15(22-21-12)7-14-10-23(11-18(14)24)19(25)8-13-9-20-17-5-3-2-4-16(13)17/h2-6,9,14,18,20,24H,7-8,10-11H2,1H3,(H,21,22)/t14-,18-/m1/s1.

What are the key properties of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 134698628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).