methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H41ClN2O4 — CID 142729279

About methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 142729279) has the molecular formula C32H41ClN2O4 and a molecular weight of 553.14 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 142729279
• Molecular Formula: C32H41ClN2O4
• Molecular Weight: 553.14 g/mol
• Exact Mass: 552.28
• IUPAC Name: methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC3(CCCCC3)O2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H41ClN2O4/c1-19-21(3)35(18-24-17-32(38-24)15-9-8-10-16-32)29-25(19)27(22-11-13-23(33)14-12-22)26(20(2)34-29)28(30(36)37-7)39-31(4,5)6/h11-14,24,28H,8-10,15-18H2,1-7H3/t24?,28-/m0/s1
• InChIKey: DLBZICOFLPWLHN-AZKKKJBWSA-N
• XLogP: 7.80
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.14
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 142729279) is methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC3(CCCCC3)O2)c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DLBZICOFLPWLHN-AZKKKJBWSA-N. The full InChI is InChI=1S/C32H41ClN2O4/c1-19-21(3)35(18-24-17-32(38-24)15-9-8-10-16-32)29-25(19)27(22-11-13-23(33)14-12-22)26(20(2)34-29)28(30(36)37-7)39-31(4,5)6/h11-14,24,28H,8-10,15-18H2,1-7H3/t24?,28-/m0/s1.

What are the key properties of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 553.14 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 142729279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).