2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

C21H22ClN3O — CID 25265683

IUPAC2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-21(2,15-5-7-16(22)8-6-15)20(26)25-11-9-14(13-25)18-12-24-19-17(18)4-3-10-23-19/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,23,24)
InChIKeyVGKMTBSSNGZXKS-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.51
Rot. Bonds3

About 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 25265683) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID25265683
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-21(2,15-5-7-16(22)8-6-15)20(26)25-11-9-14(13-25)18-12-24-19-17(18)4-3-10-23-19/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,23,24)
InChIKeyVGKMTBSSNGZXKS-UHFFFAOYSA-N
XLogP4.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 25265683) is 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VGKMTBSSNGZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-21(2,15-5-7-16(22)8-6-15)20(26)25-11-9-14(13-25)18-12-24-19-17(18)4-3-10-23-19/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one?
2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 367.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 25265683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).