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

C22H23ClN2O2 — CID 127042444

IUPACmethyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeySUUWNUCVOZUVCV-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.72
Rot. Bonds5

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

methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate (PubChem CID 127042444) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate
PubChem CID127042444
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeySUUWNUCVOZUVCV-UHFFFAOYSA-N
XLogP5.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate (CID 127042444) is methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate is COC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate?
The InChIKey is SUUWNUCVOZUVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25).
What are the key properties of methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate?
methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate has a molecular weight of 382.89 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate is sourced from PubChem (CID 127042444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).