1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine

C27H29FN2O — CID 11532554

IUPAC1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C27H29FN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3
InChIKeyURTZQGWXBBMCIL-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.72
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine

1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 11532554) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
PubChem CID11532554
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(F)cc3)ccnc12
InChIInChI=1S/C27H29FN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3
InChIKeyURTZQGWXBBMCIL-UHFFFAOYSA-N
XLogP6.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (CID 11532554) is 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(F)cc3)ccnc12.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is URTZQGWXBBMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 416.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11532554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).