[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate

C21H23FN2O3 — CID 118169689

IUPAC[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(cc1Cc1cccc(F)c1)N(C(C)=O)CC2(C)C
InChIInChI=1S/C21H23FN2O3/c1-13(25)24-12-21(3,4)20-19(24)10-16(18(23-20)11-27-14(2)26)8-15-6-5-7-17(22)9-15/h5-7,9-10H,8,11-12H2,1-4H3
InChIKeyWBFPJUIADJKTIR-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.52
Rot. Bonds4

About [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate

[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate (PubChem CID 118169689) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
PubChem CID118169689
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(cc1Cc1cccc(F)c1)N(C(C)=O)CC2(C)C
InChIInChI=1S/C21H23FN2O3/c1-13(25)24-12-21(3,4)20-19(24)10-16(18(23-20)11-27-14(2)26)8-15-6-5-7-17(22)9-15/h5-7,9-10H,8,11-12H2,1-4H3
InChIKeyWBFPJUIADJKTIR-UHFFFAOYSA-N
XLogP3.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate 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 [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate?
The IUPAC name of [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate (CID 118169689) is [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate.
What is the SMILES notation for [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate?
The canonical SMILES for [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate is CC(=O)OCc1nc2c(cc1Cc1cccc(F)c1)N(C(C)=O)CC2(C)C.
What is the InChIKey of [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate?
The InChIKey is WBFPJUIADJKTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13(25)24-12-21(3,4)20-19(24)10-16(18(23-20)11-27-14(2)26)8-15-6-5-7-17(22)9-15/h5-7,9-10H,8,11-12H2,1-4H3.
What are the key properties of [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate?
[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate has a molecular weight of 370.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate is sourced from PubChem (CID 118169689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).