5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate

C40H41NO9 — CID 10372389

About 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate

5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate (PubChem CID 10372389) has the molecular formula C40H41NO9 and a molecular weight of 679.77 g/mol. Its IUPAC name is 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate
• PubChem CID: 10372389
• Molecular Formula: C40H41NO9
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.28
• IUPAC Name: 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate
• SMILES: COC(=O)c1cc2c(C[C@@H](COCc3ccccc3)OCc3ccccc3)c(C(=O)OCc3ccccc3)cc(OCCCOC(C)=O)c2[nH]1
• InChI: InChI=1S/C40H41NO9/c1-28(42)47-19-12-20-48-37-23-35(39(43)50-26-31-17-10-5-11-18-31)33(34-22-36(40(44)45-2)41-38(34)37)21-32(49-25-30-15-8-4-9-16-30)27-46-24-29-13-6-3-7-14-29/h3-11,13-18,22-23,32,41H,12,19-21,24-27H2,1-2H3/t32-/m0/s1
• InChIKey: PHFZCGSGRMROQR-YTTGMZPUSA-N
• XLogP: 6.99
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate?

The IUPAC name of 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate (CID 10372389) is 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate.

What is the SMILES notation for 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate?

The canonical SMILES for 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate is COC(=O)c1cc2c(C[C@@H](COCc3ccccc3)OCc3ccccc3)c(C(=O)OCc3ccccc3)cc(OCCCOC(C)=O)c2[nH]1.

What is the InChIKey of 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate?

The InChIKey is PHFZCGSGRMROQR-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H41NO9/c1-28(42)47-19-12-20-48-37-23-35(39(43)50-26-31-17-10-5-11-18-31)33(34-22-36(40(44)45-2)41-38(34)37)21-32(49-25-30-15-8-4-9-16-30)27-46-24-29-13-6-3-7-14-29/h3-11,13-18,22-23,32,41H,12,19-21,24-27H2,1-2H3/t32-/m0/s1.

What are the key properties of 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate?

5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate has a molecular weight of 679.77 g/mol, XLogP of 6.99, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 2-O-methyl 7-(3-acetyloxypropoxy)-4-[(2S)-2,3-bis(phenylmethoxy)propyl]-1H-indole-2,5-dicarboxylate is sourced from PubChem (CID 10372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).