methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate

C28H37N3O3 — CID 142729287

About methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate (PubChem CID 142729287) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
• PubChem CID: 142729287
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C28H37N3O3/c1-17-18(2)29-26-22(17)24(20-11-13-21(14-12-20)31-15-9-8-10-16-31)23(19(3)30-26)25(27(32)33-7)34-28(4,5)6/h11-14,25H,8-10,15-16H2,1-7H3,(H,29,30)/t25-/m0/s1
• InChIKey: MFAOWFFBOQFQGE-VWLOTQADSA-N
• XLogP: 6.17
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate (CID 142729287) is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate.

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

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(N2CCCCC2)cc1.

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

The InChIKey is MFAOWFFBOQFQGE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-17-18(2)29-26-22(17)24(20-11-13-21(14-12-20)31-15-9-8-10-16-31)23(19(3)30-26)25(27(32)33-7)34-28(4,5)6/h11-14,25H,8-10,15-16H2,1-7H3,(H,29,30)/t25-/m0/s1.

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate has a molecular weight of 463.62 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate is sourced from PubChem (CID 142729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).