1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C30H34ClN3O2 — CID 90380122

About 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380122) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 90380122
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccc(C)n2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H34ClN3O2/c1-17-10-9-11-24(32-17)16-34-20(4)18(2)25-27(22-12-14-23(31)15-13-22)26(19(3)33-29(25)34)28(21(5)35)36-30(6,7)8/h9-15,28H,16H2,1-8H3
• InChIKey: QYUXAXRDBAZYJQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380122) is 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccc(C)n2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is QYUXAXRDBAZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-17-10-9-11-24(32-17)16-34-20(4)18(2)25-27(22-12-14-23(31)15-13-22)26(19(3)33-29(25)34)28(21(5)35)36-30(6,7)8/h9-15,28H,16H2,1-8H3.

What are the key properties of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 504.07 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).