methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H31ClN4O3 — CID 90374590

About methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374590) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90374590
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn[nH]2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-20-12-13-29-31-20)25-21(15)23(18-8-10-19(28)11-9-18)22(16(2)30-25)24(26(33)34-7)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,29,31)
• InChIKey: YEXAKJDBMLRLNW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374590) is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn[nH]2)c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is YEXAKJDBMLRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-20-12-13-29-31-20)25-21(15)23(18-8-10-19(28)11-9-18)22(16(2)30-25)24(26(33)34-7)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,29,31).

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

methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 495.02 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).