1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone

C31H39ClN2O4Si — CID 162031918

About 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone

1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone (PubChem CID 162031918) has the molecular formula C31H39ClN2O4Si and a molecular weight of 567.20 g/mol. Its IUPAC name is 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone
• PubChem CID: 162031918
• Molecular Formula: C31H39ClN2O4Si
• Molecular Weight: 567.20 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone
• SMILES: CC(=O)C1CC=C(c2ccc(-c3nc4cc(O[C@H]5CCOC5)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C31H39ClN2O4Si/c1-21(35)22-5-7-23(8-6-22)24-9-11-25(12-10-24)31-27(32)17-29-28(33-31)18-30(38-26-13-14-36-19-26)34(29)20-37-15-16-39(2,3)4/h7,9-12,17-18,22,26H,5-6,8,13-16,19-20H2,1-4H3/t22?,26-/m0/s1
• InChIKey: KITDUNQRRNHLJX-XGCAABAXSA-N
• XLogP: 7.61
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.20
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone (CID 162031918) is 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone is CC(=O)C1CC=C(c2ccc(-c3nc4cc(O[C@H]5CCOC5)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)CC1.

What is the InChIKey of 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone?

The InChIKey is KITDUNQRRNHLJX-XGCAABAXSA-N. The full InChI is InChI=1S/C31H39ClN2O4Si/c1-21(35)22-5-7-23(8-6-22)24-9-11-25(12-10-24)31-27(32)17-29-28(33-31)18-30(38-26-13-14-36-19-26)34(29)20-37-15-16-39(2,3)4/h7,9-12,17-18,22,26H,5-6,8,13-16,19-20H2,1-4H3/t22?,26-/m0/s1.

What are the key properties of 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone?

1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 567.20 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 162031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).