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

C27H30ClN3O3S — CID 90374443

About methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374443) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90374443
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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)n2Cc2cncs2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClN3O3S/c1-15-17(3)31(13-20-12-29-14-35-20)25-21(15)23(18-8-10-19(28)11-9-18)22(16(2)30-25)24(26(32)33-7)34-27(4,5)6/h8-12,14,24H,13H2,1-7H3
• InChIKey: GDCWCSFHYHOXDU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374443) is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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)n2Cc2cncs2)c1-c1ccc(Cl)cc1.

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

The InChIKey is GDCWCSFHYHOXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-15-17(3)31(13-20-12-29-14-35-20)25-21(15)23(18-8-10-19(28)11-9-18)22(16(2)30-25)24(26(32)33-7)34-27(4,5)6/h8-12,14,24H,13H2,1-7H3.

What are the key properties of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 512.08 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).