ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate

C37H50N2O5Si — CID 69109839

About ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate

ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate (PubChem CID 69109839) has the molecular formula C37H50N2O5Si and a molecular weight of 630.90 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate
• PubChem CID: 69109839
• Molecular Formula: C37H50N2O5Si
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.35
• IUPAC Name: ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(C[C@@H](C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c3ccc(OCc4ccccc4)c(CO)c3)ccc2n1C
• InChI: InChI=1S/C37H50N2O5Si/c1-9-42-36(41)33-22-30-20-28(15-17-32(30)39(33)6)19-26(2)38-23-35(44-45(7,8)37(3,4)5)29-16-18-34(31(21-29)24-40)43-25-27-13-11-10-12-14-27/h10-18,20-22,26,35,38,40H,9,19,23-25H2,1-8H3/t26-,35-/m1/s1
• InChIKey: IJYGJRUEEHKYEL-JXSYCYSGSA-N
• XLogP: 7.71
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
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 ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate (CID 69109839) is ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(C[C@@H](C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c3ccc(OCc4ccccc4)c(CO)c3)ccc2n1C.

What is the InChIKey of ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate?

The InChIKey is IJYGJRUEEHKYEL-JXSYCYSGSA-N. The full InChI is InChI=1S/C37H50N2O5Si/c1-9-42-36(41)33-22-30-20-28(15-17-32(30)39(33)6)19-26(2)38-23-35(44-45(7,8)37(3,4)5)29-16-18-34(31(21-29)24-40)43-25-27-13-11-10-12-14-27/h10-18,20-22,26,35,38,40H,9,19,23-25H2,1-8H3/t26-,35-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate?

ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate has a molecular weight of 630.90 g/mol, XLogP of 7.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 69109839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).