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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Related Compounds

4-(4-Amino-6-(5-chloro-1H-indol-4-ylmethyl)-(1,3,5)triazin-2-ylamino)-benzonitrile
CID 448533
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
3,5-dichloro-4-(4-(6-methylpyrimidin-4-ylamino)-3H-imidazo[4,5-c]pyridin-2-yl)benzonitrile
CID 67383875
4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile
CID 89498235
1-(4-(5-chloro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl)-N,N-dimethylmethanamine
CID 46866505
4-(3-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 24993160
4-(2-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 24993161
2-(3-chlorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 44341375
6-(4-Chloro-benzyl)-7-(2-cyclopentyl-ethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44568669
4-(2,5-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 45141619
5-chloro-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 45483928

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).