2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid

C27H34ClN5O4Si — CID 174209071

About 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid

2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 174209071) has the molecular formula C27H34ClN5O4Si and a molecular weight of 556.14 g/mol. Its IUPAC name is 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
• PubChem CID: 174209071
• Molecular Formula: C27H34ClN5O4Si
• Molecular Weight: 556.14 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc2c(-c3cc(Cl)cc4ccn(CC5CN(C(=O)O)CCO5)c34)ncnn2c1
• InChI: InChI=1S/C27H34ClN5O4Si/c1-27(2,3)38(4,5)37-16-18-10-23-24(29-17-30-33(23)13-18)22-12-20(28)11-19-6-7-31(25(19)22)14-21-15-32(26(34)35)8-9-36-21/h6-7,10-13,17,21H,8-9,14-16H2,1-5H3,(H,34,35)
• InChIKey: YLALRXIQHBPCNA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.14
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?

The IUPAC name of 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid (CID 174209071) is 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid.

What is the SMILES notation for 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?

The canonical SMILES for 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1cc2c(-c3cc(Cl)cc4ccn(CC5CN(C(=O)O)CCO5)c34)ncnn2c1.

What is the InChIKey of 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?

The InChIKey is YLALRXIQHBPCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4Si/c1-27(2,3)38(4,5)37-16-18-10-23-24(29-17-30-33(23)13-18)22-12-20(28)11-19-6-7-31(25(19)22)14-21-15-32(26(34)35)8-9-36-21/h6-7,10-13,17,21H,8-9,14-16H2,1-5H3,(H,34,35).

What are the key properties of 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?

2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 556.14 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174209071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).