methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate

C28H40N2O5Si — CID 12988831

About methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate

methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate (PubChem CID 12988831) has the molecular formula C28H40N2O5Si and a molecular weight of 512.72 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate
• PubChem CID: 12988831
• Molecular Formula: C28H40N2O5Si
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.27
• IUPAC Name: methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c(CO)c3)ccc2[nH]1
• InChI: InChI=1S/C28H40N2O5Si/c1-18(12-19-8-10-23-21(13-19)15-24(30-23)27(33)34-5)29-16-26(35-36(6,7)28(2,3)4)20-9-11-25(32)22(14-20)17-31/h8-11,13-15,18,26,29-32H,12,16-17H2,1-7H3/t18-,26+/m1/s1
• InChIKey: YPXKBMJSDXHXLG-DWXRJYCRSA-N
• XLogP: 5.44
• TPSA: 103.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate?

The IUPAC name of methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate (CID 12988831) is methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate?

The canonical SMILES for methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c(CO)c3)ccc2[nH]1.

What is the InChIKey of methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate?

The InChIKey is YPXKBMJSDXHXLG-DWXRJYCRSA-N. The full InChI is InChI=1S/C28H40N2O5Si/c1-18(12-19-8-10-23-21(13-19)15-24(30-23)27(33)34-5)29-16-26(35-36(6,7)28(2,3)4)20-9-11-25(32)22(14-20)17-31/h8-11,13-15,18,26,29-32H,12,16-17H2,1-7H3/t18-,26+/m1/s1.

What are the key properties of methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate?

methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 12988831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).