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

C21H23ClN2O — CID 127042445

IUPAC[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol
SMILESOCc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H23ClN2O/c22-19-11-15(7-8-17(19)13-25)18(10-14-4-1-2-5-14)20-12-16-6-3-9-23-21(16)24-20/h3,6-9,11-12,14,18,25H,1-2,4-5,10,13H2,(H,23,24)
InChIKeyZJSWYTAJRQXWKP-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.42
Rot. Bonds5

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

[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol (PubChem CID 127042445) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol
PubChem CID127042445
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol
SMILESOCc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H23ClN2O/c22-19-11-15(7-8-17(19)13-25)18(10-14-4-1-2-5-14)20-12-16-6-3-9-23-21(16)24-20/h3,6-9,11-12,14,18,25H,1-2,4-5,10,13H2,(H,23,24)
InChIKeyZJSWYTAJRQXWKP-UHFFFAOYSA-N
XLogP5.42
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
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]phenyl]methanol?
The IUPAC name of [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol (CID 127042445) is [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol.
What is the SMILES notation for [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol?
The canonical SMILES for [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol is OCc1ccc(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]phenyl]methanol?
The InChIKey is ZJSWYTAJRQXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-19-11-15(7-8-17(19)13-25)18(10-14-4-1-2-5-14)20-12-16-6-3-9-23-21(16)24-20/h3,6-9,11-12,14,18,25H,1-2,4-5,10,13H2,(H,23,24).
What are the key properties of [2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol?
[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanol has a molecular weight of 354.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 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]phenyl]methanol is sourced from PubChem (CID 127042445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).