1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C20H23FN2O3 — CID 118169665

IUPAC1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C20H23FN2O3/c1-12(25)23-11-20(2,3)19-16(23)9-14(18(22-19)17(26)10-24)8-13-4-6-15(21)7-5-13/h4-7,9,17,24,26H,8,10-11H2,1-3H3
InChIKeyWRGJUWFRWBSCLX-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.48
Rot. Bonds4

About 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 118169665) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID118169665
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C20H23FN2O3/c1-12(25)23-11-20(2,3)19-16(23)9-14(18(22-19)17(26)10-24)8-13-4-6-15(21)7-5-13/h4-7,9,17,24,26H,8,10-11H2,1-3H3
InChIKeyWRGJUWFRWBSCLX-UHFFFAOYSA-N
XLogP2.48
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 118169665) is 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is CC(=O)N1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is WRGJUWFRWBSCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-12(25)23-11-20(2,3)19-16(23)9-14(18(22-19)17(26)10-24)8-13-4-6-15(21)7-5-13/h4-7,9,17,24,26H,8,10-11H2,1-3H3.
What are the key properties of 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 358.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 118169665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).