2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C29H35FN2O4 — CID 67228767

IUPAC2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(OC1CCCCO1)c1ccc(C(CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F
InChIInChI=1S/C29H35FN2O4/c1-29(2,36-26-9-5-6-12-35-26)23-11-10-19(15-24(23)30)22(13-18-7-3-4-8-18)25-16-20-14-21(28(33)34)17-31-27(20)32-25/h10-11,14-18,22,26H,3-9,12-13H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYNOPWVJLVNEKKJ-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.89
Rot. Bonds8

About 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 67228767) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID67228767
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(OC1CCCCO1)c1ccc(C(CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F
InChIInChI=1S/C29H35FN2O4/c1-29(2,36-26-9-5-6-12-35-26)23-11-10-19(15-24(23)30)22(13-18-7-3-4-8-18)25-16-20-14-21(28(33)34)17-31-27(20)32-25/h10-11,14-18,22,26H,3-9,12-13H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYNOPWVJLVNEKKJ-UHFFFAOYSA-N
XLogP6.89
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 67228767) is 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(OC1CCCCO1)c1ccc(C(CC2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1F.
What is the InChIKey of 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is YNOPWVJLVNEKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-29(2,36-26-9-5-6-12-35-26)23-11-10-19(15-24(23)30)22(13-18-7-3-4-8-18)25-16-20-14-21(28(33)34)17-31-27(20)32-25/h10-11,14-18,22,26H,3-9,12-13H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 67228767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).