methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H31ClN2O4 — CID 90374656

About methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374656) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90374656
• Molecular Formula: C28H31ClN2O4
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.20
• IUPAC Name: methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[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)n2Cc2ccco2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H31ClN2O4/c1-16-18(3)31(15-21-9-8-14-34-21)26-22(16)24(19-10-12-20(29)13-11-19)23(17(2)30-26)25(27(32)33-7)35-28(4,5)6/h8-14,25H,15H2,1-7H3
• InChIKey: NYYHMYNZAJQPOS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 66.49 Ų
• 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	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374656) is methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[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)n2Cc2ccco2)c1-c1ccc(Cl)cc1.

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

The InChIKey is NYYHMYNZAJQPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-16-18(3)31(15-21-9-8-14-34-21)26-22(16)24(19-10-12-20(29)13-11-19)23(17(2)30-26)25(27(32)33-7)35-28(4,5)6/h8-14,25H,15H2,1-7H3.

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

methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 495.02 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).