methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate

C19H18F2N2O2 — CID 123611360

IUPACmethyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2c(ccn2Cc2cccc(F)c2F)c1C
InChIInChI=1S/C19H18F2N2O2/c1-11-14-7-8-23(10-13-5-4-6-16(20)18(13)21)19(14)22-12(2)15(11)9-17(24)25-3/h4-8H,9-10H2,1-3H3
InChIKeyLAVONWIFGVUJMR-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.70
Rot. Bonds4

About methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate

methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate (PubChem CID 123611360) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate
PubChem CID123611360
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2c(ccn2Cc2cccc(F)c2F)c1C
InChIInChI=1S/C19H18F2N2O2/c1-11-14-7-8-23(10-13-5-4-6-16(20)18(13)21)19(14)22-12(2)15(11)9-17(24)25-3/h4-8H,9-10H2,1-3H3
InChIKeyLAVONWIFGVUJMR-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate (CID 123611360) is methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate is COC(=O)Cc1c(C)nc2c(ccn2Cc2cccc(F)c2F)c1C.
What is the InChIKey of methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate?
The InChIKey is LAVONWIFGVUJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-11-14-7-8-23(10-13-5-4-6-16(20)18(13)21)19(14)22-12(2)15(11)9-17(24)25-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate?
methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate has a molecular weight of 344.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,3-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetate is sourced from PubChem (CID 123611360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).