1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine

C29H33FN2O — CID 126659587

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2c(C(C)OC(C)(C)C)c(C)nc3c2ccn3Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C29H33FN2O/c1-18-8-12-23(13-9-18)27-24-14-15-32(17-22-11-10-19(2)25(30)16-22)28(24)31-20(3)26(27)21(4)33-29(5,6)7/h8-16,21H,17H2,1-7H3
InChIKeyMKPAKEHDYHCUGQ-UHFFFAOYSA-N
MW444.59 g/mol
LogP7.69
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine

1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine (PubChem CID 126659587) has the molecular formula C29H33FN2O and a molecular weight of 444.59 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine
PubChem CID126659587
Molecular FormulaC29H33FN2O
Molecular Weight444.59 g/mol
Exact Mass444.26
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2c(C(C)OC(C)(C)C)c(C)nc3c2ccn3Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C29H33FN2O/c1-18-8-12-23(13-9-18)27-24-14-15-32(17-22-11-10-19(2)25(30)16-22)28(24)31-20(3)26(27)21(4)33-29(5,6)7/h8-16,21H,17H2,1-7H3
InChIKeyMKPAKEHDYHCUGQ-UHFFFAOYSA-N
XLogP7.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-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-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine (CID 126659587) is 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine is Cc1ccc(-c2c(C(C)OC(C)(C)C)c(C)nc3c2ccn3Cc2ccc(C)c(F)c2)cc1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine?
The InChIKey is MKPAKEHDYHCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O/c1-18-8-12-23(13-9-18)27-24-14-15-32(17-22-11-10-19(2)25(30)16-22)28(24)31-20(3)26(27)21(4)33-29(5,6)7/h8-16,21H,17H2,1-7H3.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine?
1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine has a molecular weight of 444.59 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 126659587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).