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

C24H27FN2O3 — CID 67247894

IUPAC2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(CO)c1ccc(C(Cc2cc3cc(C(=O)O)cnc3[nH]2)C2CCCC2)cc1F
InChIInChI=1S/C24H27FN2O3/c1-14(13-28)20-7-6-16(10-22(20)25)21(15-4-2-3-5-15)11-19-9-17-8-18(24(29)30)12-26-23(17)27-19/h6-10,12,14-15,21,28H,2-5,11,13H2,1H3,(H,26,27)(H,29,30)
InChIKeyFEVKGRFOGFRSOM-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.01
Rot. Bonds7

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

2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 67247894) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID67247894
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(CO)c1ccc(C(Cc2cc3cc(C(=O)O)cnc3[nH]2)C2CCCC2)cc1F
InChIInChI=1S/C24H27FN2O3/c1-14(13-28)20-7-6-16(10-22(20)25)21(15-4-2-3-5-15)11-19-9-17-8-18(24(29)30)12-26-23(17)27-19/h6-10,12,14-15,21,28H,2-5,11,13H2,1H3,(H,26,27)(H,29,30)
InChIKeyFEVKGRFOGFRSOM-UHFFFAOYSA-N
XLogP5.01
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 67247894) is 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(CO)c1ccc(C(Cc2cc3cc(C(=O)O)cnc3[nH]2)C2CCCC2)cc1F.
What is the InChIKey of 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FEVKGRFOGFRSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-14(13-28)20-7-6-16(10-22(20)25)21(15-4-2-3-5-15)11-19-9-17-8-18(24(29)30)12-26-23(17)27-19/h6-10,12,14-15,21,28H,2-5,11,13H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-2-[3-fluoro-4-(1-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 67247894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).