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

C26H24N2O2 — CID 164624642

IUPAC2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
SMILESCn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIInChI=1S/C26H24N2O2/c1-28-24(18-9-3-2-4-10-18)16-23-20(13-14-27-25(23)28)19-11-12-21(26(29)30)22(15-19)17-7-5-6-8-17/h2-4,9-17H,5-8H2,1H3,(H,29,30)
InChIKeyBCZOXFYHVGEAPI-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.26
Rot. Bonds4

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

2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid (PubChem CID 164624642) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
PubChem CID164624642
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
SMILESCn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIInChI=1S/C26H24N2O2/c1-28-24(18-9-3-2-4-10-18)16-23-20(13-14-27-25(23)28)19-11-12-21(26(29)30)22(15-19)17-7-5-6-8-17/h2-4,9-17H,5-8H2,1H3,(H,29,30)
InChIKeyBCZOXFYHVGEAPI-UHFFFAOYSA-N
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.26
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-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid (CID 164624642) is 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid is Cn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21.
What is the InChIKey of 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid?
The InChIKey is BCZOXFYHVGEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-28-24(18-9-3-2-4-10-18)16-23-20(13-14-27-25(23)28)19-11-12-21(26(29)30)22(15-19)17-7-5-6-8-17/h2-4,9-17H,5-8H2,1H3,(H,29,30).
What are the key properties of 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid?
2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid is sourced from PubChem (CID 164624642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).