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

C21H21ClN2O2 — CID 127040030

IUPAC2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c22-18-11-14(7-8-16(18)21(25)26)17(10-13-4-1-2-5-13)19-12-15-6-3-9-23-20(15)24-19/h3,6-9,11-13,17H,1-2,4-5,10H2,(H,23,24)(H,25,26)
InChIKeyCGDOTKCBAFTQBQ-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.63
Rot. Bonds5

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

2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid (PubChem CID 127040030) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid
PubChem CID127040030
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c22-18-11-14(7-8-16(18)21(25)26)17(10-13-4-1-2-5-13)19-12-15-6-3-9-23-20(15)24-19/h3,6-9,11-13,17H,1-2,4-5,10H2,(H,23,24)(H,25,26)
InChIKeyCGDOTKCBAFTQBQ-UHFFFAOYSA-N
XLogP5.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.63
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]benzoic acid?
The IUPAC name of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid (CID 127040030) is 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid is O=C(O)c1ccc(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]benzoic acid?
The InChIKey is CGDOTKCBAFTQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-18-11-14(7-8-16(18)21(25)26)17(10-13-4-1-2-5-13)19-12-15-6-3-9-23-20(15)24-19/h3,6-9,11-13,17H,1-2,4-5,10H2,(H,23,24)(H,25,26).
What are the key properties of 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid?
2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid has a molecular weight of 368.86 g/mol, XLogP of 5.63, 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]benzoic acid is sourced from PubChem (CID 127040030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).