4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C24H39N3O3Si — CID 67278383

About 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 67278383) has the molecular formula C24H39N3O3Si and a molecular weight of 445.68 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 67278383
• Molecular Formula: C24H39N3O3Si
• Molecular Weight: 445.68 g/mol
• Exact Mass: 445.28
• IUPAC Name: 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: CC(C)[Si](OC[C@@H]1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1)(C(C)C)C(C)C
• InChI: InChI=1S/C24H39N3O3Si/c1-15(2)31(16(3)4,17(5)6)30-14-18-8-7-9-19(12-18)27-22-20-10-11-25-23(20)26-13-21(22)24(28)29/h10-11,13,15-19H,7-9,12,14H2,1-6H3,(H,28,29)(H2,25,26,27)/t18-,19-/m1/s1
• InChIKey: BNYRMNVWHQLSTP-RTBURBONSA-N
• XLogP: 6.42
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 67278383) is 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)[Si](OC[C@@H]1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1)(C(C)C)C(C)C.

What is the InChIKey of 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is BNYRMNVWHQLSTP-RTBURBONSA-N. The full InChI is InChI=1S/C24H39N3O3Si/c1-15(2)31(16(3)4,17(5)6)30-14-18-8-7-9-19(12-18)27-22-20-10-11-25-23(20)26-13-21(22)24(28)29/h10-11,13,15-19H,7-9,12,14H2,1-6H3,(H,28,29)(H2,25,26,27)/t18-,19-/m1/s1.

What are the key properties of 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 445.68 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 67278383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).