[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

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Related Compounds

1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118169665
tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate
CID 169100784
[1-[(3-fluorophenyl)methyl]azetidin-3-yl]-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)methanone
CID 165115623
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl acetate
CID 129267909
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
2-[[2-(3-fluorophenyl)acetyl]amino]ethyl acetate
CID 151755820
2-[6-[(4-fluorophenyl)methyl]-5-hydrazinyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-1-phenylethanone
CID 176773584
methyl 3-[(3-fluorophenyl)methyl]-2-propylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359967
(2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide
CID 171490926
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
1-[4-(3-fluorophenyl)-3-methylbutanoyl]-3-methylazetidine-3-carboxamide
CID 126819981

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).