7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine

C25H21F3N2O3 — CID 68700689

IUPAC7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2c(OCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C25H21F3N2O3/c1-15-16(2)30(12-17-3-6-19(7-4-17)25(26,27)28)24-21(9-10-29-23(15)24)31-13-18-5-8-20-22(11-18)33-14-32-20/h3-11H,12-14H2,1-2H3
InChIKeyADZXJQVWWCVMSP-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.03
Rot. Bonds5

About 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine

7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine (PubChem CID 68700689) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine
PubChem CID68700689
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2c(OCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C25H21F3N2O3/c1-15-16(2)30(12-17-3-6-19(7-4-17)25(26,27)28)24-21(9-10-29-23(15)24)31-13-18-5-8-20-22(11-18)33-14-32-20/h3-11H,12-14H2,1-2H3
InChIKeyADZXJQVWWCVMSP-UHFFFAOYSA-N
XLogP6.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-3-(3-methylbutoxy)pyrazine
CID 172434459
2-(1,3-Benzodioxol-5-ylmethoxy)-3-(4-fluorophenyl)pyrazine
CID 172435306
7-(1,3-Benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11503097
1-benzyl-7-(4-fluorobenzyloxy)-2,3-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 11504718
7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-(pyridin-3-ylmethyl)pyrrolo[3,2-b]pyridine
CID 11509511
1-[(4-Tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11532554
7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-[(4-methylphenyl)methyl]pyrrolo[3,2-b]pyridine
CID 11560599
7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-enylpyrrolo[3,2-b]pyridine
CID 11573795
1-(2-Ethenoxyethyl)-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11581620
7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridine
CID 11582063
7-[(4-Fluorophenyl)methoxy]-1-[(2-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11596811
7-[(4-Fluorophenyl)methoxy]-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridine
CID 11611629

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine (CID 68700689) is 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2c(OCc3ccc4c(c3)OCO4)ccnc12.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is ADZXJQVWWCVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-15-16(2)30(12-17-3-6-19(7-4-17)25(26,27)28)24-21(9-10-29-23(15)24)31-13-18-5-8-20-22(11-18)33-14-32-20/h3-11H,12-14H2,1-2H3.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine?
7-(1,3-benzodioxol-5-ylmethoxy)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 454.45 g/mol, XLogP of 6.03, 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)-2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 68700689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).