7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine

C24H21FN2O3 — CID 11503097

IUPAC7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccccc2F)c2c(OCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C24H21FN2O3/c1-15-16(2)27(12-18-5-3-4-6-19(18)25)24-21(9-10-26-23(15)24)28-13-17-7-8-20-22(11-17)30-14-29-20/h3-11H,12-14H2,1-2H3
InChIKeyKCFXKVNJLHWREO-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.15
Rot. Bonds5

About 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine

7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 11503097) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
PubChem CID11503097
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccccc2F)c2c(OCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C24H21FN2O3/c1-15-16(2)27(12-18-5-3-4-6-19(18)25)24-21(9-10-26-23(15)24)28-13-17-7-8-20-22(11-17)30-14-29-20/h3-11H,12-14H2,1-2H3
InChIKeyKCFXKVNJLHWREO-UHFFFAOYSA-N
XLogP5.15
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine (CID 11503097) is 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2ccccc2F)c2c(OCc3ccc4c(c3)OCO4)ccnc12.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is KCFXKVNJLHWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-16(2)27(12-18-5-3-4-6-19(18)25)24-21(9-10-26-23(15)24)28-13-17-7-8-20-22(11-17)30-14-29-20/h3-11H,12-14H2,1-2H3.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine?
7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 404.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11503097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).