2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C22H23F3N2O — CID 53250742

IUPAC2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H23F3N2O/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-4-2-3-5-14)15-6-8-17(9-7-15)22(23,24)25/h6-9,11-14,19H,2-5,10H2,1H3,(H,26,27)
InChIKeyKDXWXPQXXOMHJO-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.30
Rot. Bonds5

About 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 53250742) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID53250742
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H23F3N2O/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-4-2-3-5-14)15-6-8-17(9-7-15)22(23,24)25/h6-9,11-14,19H,2-5,10H2,1H3,(H,26,27)
InChIKeyKDXWXPQXXOMHJO-UHFFFAOYSA-N
XLogP6.30
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 53250742) is 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KDXWXPQXXOMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-28-18-11-16-12-20(27-21(16)26-13-18)19(10-14-4-2-3-5-14)15-6-8-17(9-7-15)22(23,24)25/h6-9,11-14,19H,2-5,10H2,1H3,(H,26,27).
What are the key properties of 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 388.43 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53250742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).