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

C19H22N4O2 — CID 120581488

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCc1[nH]c2ccccc2c1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=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
InChIKeyLZQLQBMQTSCGJL-HOCLYGCPSA-N
MW338.41 g/mol
LogP2.06
Rot. Bonds3

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 CID120581488
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCc1[nH]c2ccccc2c1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=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
InChIKeyLZQLQBMQTSCGJL-HOCLYGCPSA-N
XLogP2.06
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).