1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone

C22H23ClN2O — CID 127040029

IUPAC1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C22H23ClN2O/c1-14(26)18-9-8-16(12-20(18)23)19(11-15-5-2-3-6-15)21-13-17-7-4-10-24-22(17)25-21/h4,7-10,12-13,15,19H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeyUMJURPMKEPWRDL-UHFFFAOYSA-N
MW366.89 g/mol
LogP6.13
Rot. Bonds5

About 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone

1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone (PubChem CID 127040029) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone
PubChem CID127040029
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C22H23ClN2O/c1-14(26)18-9-8-16(12-20(18)23)19(11-15-5-2-3-6-15)21-13-17-7-4-10-24-22(17)25-21/h4,7-10,12-13,15,19H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeyUMJURPMKEPWRDL-UHFFFAOYSA-N
XLogP6.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone (CID 127040029) is 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone is CC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone?
The InChIKey is UMJURPMKEPWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c1-14(26)18-9-8-16(12-20(18)23)19(11-15-5-2-3-6-15)21-13-17-7-4-10-24-22(17)25-21/h4,7-10,12-13,15,19H,2-3,5-6,11H2,1H3,(H,24,25).
What are the key properties of 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone?
1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone has a molecular weight of 366.89 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone is sourced from PubChem (CID 127040029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).