(1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C29H37ClN2O2 — CID 90380146

About (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380146) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 90380146
• Molecular Formula: C29H37ClN2O2
• Molecular Weight: 481.08 g/mol
• Exact Mass: 480.25
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CCCC2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H37ClN2O2/c1-17-19(3)32(16-21-10-8-9-11-21)28-24(17)26(22-12-14-23(30)15-13-22)25(18(2)31-28)27(20(4)33)34-29(5,6)7/h12-15,21,27H,8-11,16H2,1-7H3/t27-/m1/s1
• InChIKey: BMXSFQNPTXIHOG-HHHXNRCGSA-N
• XLogP: 7.92
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.08
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380146) is (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CCCC2)c1-c1ccc(Cl)cc1.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is BMXSFQNPTXIHOG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37ClN2O2/c1-17-19(3)32(16-21-10-8-9-11-21)28-24(17)26(22-12-14-23(30)15-13-22)25(18(2)31-28)27(20(4)33)34-29(5,6)7/h12-15,21,27H,8-11,16H2,1-7H3/t27-/m1/s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 481.08 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).