[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone

C22H22ClN3O — CID 70682536

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H22ClN3O/c23-17-6-4-16(5-7-17)22(9-2-10-22)21(27)26-12-8-15(14-26)19-13-25-20-18(19)3-1-11-24-20/h1,3-7,11,13,15H,2,8-10,12,14H2,(H,24,25)
InChIKeyPKUVHSPUWXCLGI-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.65
Rot. Bonds3

About [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 70682536) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID70682536
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H22ClN3O/c23-17-6-4-16(5-7-17)22(9-2-10-22)21(27)26-12-8-15(14-26)19-13-25-20-18(19)3-1-11-24-20/h1,3-7,11,13,15H,2,8-10,12,14H2,(H,24,25)
InChIKeyPKUVHSPUWXCLGI-UHFFFAOYSA-N
XLogP4.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 70682536) is [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PKUVHSPUWXCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-17-6-4-16(5-7-17)22(9-2-10-22)21(27)26-12-8-15(14-26)19-13-25-20-18(19)3-1-11-24-20/h1,3-7,11,13,15H,2,8-10,12,14H2,(H,24,25).
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 379.89 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70682536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).