(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C29H38ClN3O2 — CID 90380153

About (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380153) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 90380153
• Molecular Formula: C29H38ClN3O2
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.27
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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)n2CCN2CCCC2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H38ClN3O2/c1-18-20(3)33(17-16-32-14-8-9-15-32)28-24(18)26(22-10-12-23(30)13-11-22)25(19(2)31-28)27(21(4)34)35-29(5,6)7/h10-13,27H,8-9,14-17H2,1-7H3/t27-/m1/s1
• InChIKey: NFOMIEWSZITDBI-HHHXNRCGSA-N
• XLogP: 6.82
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380153) is (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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)n2CCN2CCCC2)c1-c1ccc(Cl)cc1.

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

The InChIKey is NFOMIEWSZITDBI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38ClN3O2/c1-18-20(3)33(17-16-32-14-8-9-15-32)28-24(18)26(22-10-12-23(30)13-11-22)25(19(2)31-28)27(21(4)34)35-29(5,6)7/h10-13,27H,8-9,14-17H2,1-7H3/t27-/m1/s1.

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

(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 496.10 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).