2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid

C20H20N2O2 — CID 164614546

IUPAC2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)c(C3CCCC3)c2)c2cccnc21
InChIInChI=1S/C20H20N2O2/c1-22-12-18(15-7-4-10-21-19(15)22)14-8-9-16(20(23)24)17(11-14)13-5-2-3-6-13/h4,7-13H,2-3,5-6H2,1H3,(H,23,24)
InChIKeySUNXNKGCLLJAGC-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.60
Rot. Bonds3

About 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid

2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid (PubChem CID 164614546) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid
PubChem CID164614546
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)c(C3CCCC3)c2)c2cccnc21
InChIInChI=1S/C20H20N2O2/c1-22-12-18(15-7-4-10-21-19(15)22)14-8-9-16(20(23)24)17(11-14)13-5-2-3-6-13/h4,7-13H,2-3,5-6H2,1H3,(H,23,24)
InChIKeySUNXNKGCLLJAGC-UHFFFAOYSA-N
XLogP4.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid (CID 164614546) is 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid is Cn1cc(-c2ccc(C(=O)O)c(C3CCCC3)c2)c2cccnc21.
What is the InChIKey of 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The InChIKey is SUNXNKGCLLJAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22-12-18(15-7-4-10-21-19(15)22)14-8-9-16(20(23)24)17(11-14)13-5-2-3-6-13/h4,7-13H,2-3,5-6H2,1H3,(H,23,24).
What are the key properties of 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 164614546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).