5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate

C41H38N2O10 — CID 10818611

IUPAC5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate
SMILESCOC(=O)c1cc2c(C)c(C(=O)OCc3ccccc3)cc(OCCCOc3cc(C(=O)OCc4ccccc4)c(C)c4cc(C(=O)OC)[nH]c34)c2[nH]1
InChIInChI=1S/C41H38N2O10/c1-24-28-18-32(40(46)48-3)42-36(28)34(20-30(24)38(44)52-22-26-12-7-5-8-13-26)50-16-11-17-51-35-21-31(39(45)53-23-27-14-9-6-10-15-27)25(2)29-19-33(41(47)49-4)43-37(29)35/h5-10,12-15,18-21,42-43H,11,16-17,22-23H2,1-4H3
InChIKeyQVCARMRRFLFUBC-UHFFFAOYSA-N
MW718.76 g/mol
LogP7.40
Rot. Bonds14

About 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate

5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate (PubChem CID 10818611) has the molecular formula C41H38N2O10 and a molecular weight of 718.76 g/mol. Its IUPAC name is 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate
PubChem CID10818611
Molecular FormulaC41H38N2O10
Molecular Weight718.76 g/mol
Exact Mass718.25
IUPAC Name5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate
SMILESCOC(=O)c1cc2c(C)c(C(=O)OCc3ccccc3)cc(OCCCOc3cc(C(=O)OCc4ccccc4)c(C)c4cc(C(=O)OC)[nH]c34)c2[nH]1
InChIInChI=1S/C41H38N2O10/c1-24-28-18-32(40(46)48-3)42-36(28)34(20-30(24)38(44)52-22-26-12-7-5-8-13-26)50-16-11-17-51-35-21-31(39(45)53-23-27-14-9-6-10-15-27)25(2)29-19-33(41(47)49-4)43-37(29)35/h5-10,12-15,18-21,42-43H,11,16-17,22-23H2,1-4H3
InChIKeyQVCARMRRFLFUBC-UHFFFAOYSA-N
XLogP7.40
TPSA155.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate (CID 10818611) is 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate is COC(=O)c1cc2c(C)c(C(=O)OCc3ccccc3)cc(OCCCOc3cc(C(=O)OCc4ccccc4)c(C)c4cc(C(=O)OC)[nH]c34)c2[nH]1.
What is the InChIKey of 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate?
The InChIKey is QVCARMRRFLFUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O10/c1-24-28-18-32(40(46)48-3)42-36(28)34(20-30(24)38(44)52-22-26-12-7-5-8-13-26)50-16-11-17-51-35-21-31(39(45)53-23-27-14-9-6-10-15-27)25(2)29-19-33(41(47)49-4)43-37(29)35/h5-10,12-15,18-21,42-43H,11,16-17,22-23H2,1-4H3.
What are the key properties of 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate?
5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate has a molecular weight of 718.76 g/mol, XLogP of 7.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 2-O-methyl 7-[3-[(2-methoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-indol-7-yl)oxy]propoxy]-4-methyl-1H-indole-2,5-dicarboxylate is sourced from PubChem (CID 10818611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).