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

C21H20ClN3 — CID 127040026

IUPAC2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H20ClN3/c22-19-11-15(7-8-17(19)13-23)18(10-14-4-1-2-5-14)20-12-16-6-3-9-24-21(16)25-20/h3,6-9,11-12,14,18H,1-2,4-5,10H2,(H,24,25)
InChIKeyIBZGTEGDCVAHSL-UHFFFAOYSA-N
MW349.87 g/mol
LogP5.80
Rot. Bonds4

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

2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile (PubChem CID 127040026) has the molecular formula C21H20ClN3 and a molecular weight of 349.87 g/mol. Its IUPAC name is 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
PubChem CID127040026
Molecular FormulaC21H20ClN3
Molecular Weight349.87 g/mol
Exact Mass349.13
IUPAC Name2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H20ClN3/c22-19-11-15(7-8-17(19)13-23)18(10-14-4-1-2-5-14)20-12-16-6-3-9-24-21(16)25-20/h3,6-9,11-12,14,18H,1-2,4-5,10H2,(H,24,25)
InChIKeyIBZGTEGDCVAHSL-UHFFFAOYSA-N
XLogP5.80
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile (CID 127040026) is 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile is N#Cc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The InChIKey is IBZGTEGDCVAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3/c22-19-11-15(7-8-17(19)13-23)18(10-14-4-1-2-5-14)20-12-16-6-3-9-24-21(16)25-20/h3,6-9,11-12,14,18H,1-2,4-5,10H2,(H,24,25).
What are the key properties of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile has a molecular weight of 349.87 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 127040026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).