3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

C41H40N4O5 — CID 67768882

IUPAC3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCC(CC)(C(O)CN)n1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C41H40N4O5/c1-3-41(4-2,36(46)21-42)45-23-33(31-20-29(16-18-35(31)45)50-25-27-13-9-6-10-14-27)38-37(39(47)44-40(38)48)32-22-43-34-17-15-28(19-30(32)34)49-24-26-11-7-5-8-12-26/h5-20,22-23,36,43,46H,3-4,21,24-25,42H2,1-2H3,(H,44,47,48)
InChIKeyZIBHLVWUCDKOFT-UHFFFAOYSA-N
MW668.79 g/mol
LogP6.68
Rot. Bonds13

About 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67768882) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67768882
Molecular FormulaC41H40N4O5
Molecular Weight668.79 g/mol
Exact Mass668.30
IUPAC Name3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCC(CC)(C(O)CN)n1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C41H40N4O5/c1-3-41(4-2,36(46)21-42)45-23-33(31-20-29(16-18-35(31)45)50-25-27-13-9-6-10-14-27)38-37(39(47)44-40(38)48)32-22-43-34-17-15-28(19-30(32)34)49-24-26-11-7-5-8-12-26/h5-20,22-23,36,43,46H,3-4,21,24-25,42H2,1-2H3,(H,44,47,48)
InChIKeyZIBHLVWUCDKOFT-UHFFFAOYSA-N
XLogP6.68
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 67768882) is 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is CCC(CC)(C(O)CN)n1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZIBHLVWUCDKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O5/c1-3-41(4-2,36(46)21-42)45-23-33(31-20-29(16-18-35(31)45)50-25-27-13-9-6-10-14-27)38-37(39(47)44-40(38)48)32-22-43-34-17-15-28(19-30(32)34)49-24-26-11-7-5-8-12-26/h5-20,22-23,36,43,46H,3-4,21,24-25,42H2,1-2H3,(H,44,47,48).
What are the key properties of 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 668.79 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67768882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).