2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

C21H23N3O2 — CID 42603039

IUPAC2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CCC(c2c[nH]c3ncccc23)C1
InChIInChI=1S/C21H23N3O2/c1-21(2,26-16-7-4-3-5-8-16)20(25)24-12-10-15(14-24)18-13-23-19-17(18)9-6-11-22-19/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,22,23)
InChIKeyMKRAFJXFJNUBGN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.74
Rot. Bonds4

About 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 42603039) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID42603039
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CCC(c2c[nH]c3ncccc23)C1
InChIInChI=1S/C21H23N3O2/c1-21(2,26-16-7-4-3-5-8-16)20(25)24-12-10-15(14-24)18-13-23-19-17(18)9-6-11-22-19/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,22,23)
InChIKeyMKRAFJXFJNUBGN-UHFFFAOYSA-N
XLogP3.74
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 42603039) is 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one is CC(C)(Oc1ccccc1)C(=O)N1CCC(c2c[nH]c3ncccc23)C1.
What is the InChIKey of 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MKRAFJXFJNUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2,26-16-7-4-3-5-8-16)20(25)24-12-10-15(14-24)18-13-23-19-17(18)9-6-11-22-19/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 349.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenoxy-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).