methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate

C23H23FN2O2 — CID 67227781

IUPACmethyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C/C2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-13,15H,3-6H2,1-2H3,(H,25,26)/b19-10-
InChIKeyFYTPCKVAEAQFPT-GRSHGNNSSA-N
MW378.45 g/mol
LogP5.42
Rot. Bonds4

About methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate

methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate (PubChem CID 67227781) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate
PubChem CID67227781
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C/C2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-13,15H,3-6H2,1-2H3,(H,25,26)/b19-10-
InChIKeyFYTPCKVAEAQFPT-GRSHGNNSSA-N
XLogP5.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate 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 methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate (CID 67227781) is methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate is COC(=O)c1ccc(/C(=C/C2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F.
What is the InChIKey of methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate?
The InChIKey is FYTPCKVAEAQFPT-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-13,15H,3-6H2,1-2H3,(H,25,26)/b19-10-.
What are the key properties of methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate?
methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate has a molecular weight of 378.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate is sourced from PubChem (CID 67227781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).