[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone

C21H23N3O2 — CID 71837195

IUPAC[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCC2(CO)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23N3O2/c1-23-18-11-6-5-10-17(18)19(22-23)20(26)24-13-7-12-21(24,15-25)14-16-8-3-2-4-9-16/h2-6,8-11,25H,7,12-15H2,1H3
InChIKeyCSPOMGMHMBTBAN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds4

About [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone

[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 71837195) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
PubChem CID71837195
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCC2(CO)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23N3O2/c1-23-18-11-6-5-10-17(18)19(22-23)20(26)24-13-7-12-21(24,15-25)14-16-8-3-2-4-9-16/h2-6,8-11,25H,7,12-15H2,1H3
InChIKeyCSPOMGMHMBTBAN-UHFFFAOYSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone (CID 71837195) is [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone is Cn1nc(C(=O)N2CCCC2(CO)Cc2ccccc2)c2ccccc21.
What is the InChIKey of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is CSPOMGMHMBTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23-18-11-6-5-10-17(18)19(22-23)20(26)24-13-7-12-21(24,15-25)14-16-8-3-2-4-9-16/h2-6,8-11,25H,7,12-15H2,1H3.
What are the key properties of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone?
[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 71837195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).