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

IUPACmethyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyYPXKBMJSDXHXLG-DWXRJYCRSA-N
MW512.72 g/mol
LogP5.44
Rot. Bonds10

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 Namemethyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate
PubChem CID12988831
Molecular FormulaC28H40N2O5Si
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Namemethyl 5-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyYPXKBMJSDXHXLG-DWXRJYCRSA-N
XLogP5.44
TPSA103.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).