3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

C39H36N4O5 — CID 67768522

IUPAC3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)C(OCc1ccccc1)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C39H36N4O5/c1-43(2)39(48-23-25-11-7-4-8-12-25)34(44)18-26-13-15-32-28(17-26)30(20-40-32)35-36(38(46)42-37(35)45)31-21-41-33-16-14-27(19-29(31)33)47-22-24-9-5-3-6-10-24/h3-17,19-21,34,39-41,44H,18,22-23H2,1-2H3,(H,42,45,46)
InChIKeyZPLXGTJOMQIGOF-UHFFFAOYSA-N
MW640.74 g/mol
LogP5.80
Rot. Bonds12

About 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67768522) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67768522
Molecular FormulaC39H36N4O5
Molecular Weight640.74 g/mol
Exact Mass640.27
IUPAC Name3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)C(OCc1ccccc1)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C39H36N4O5/c1-43(2)39(48-23-25-11-7-4-8-12-25)34(44)18-26-13-15-32-28(17-26)30(20-40-32)35-36(38(46)42-37(35)45)31-21-41-33-16-14-27(19-29(31)33)47-22-24-9-5-3-6-10-24/h3-17,19-21,34,39-41,44H,18,22-23H2,1-2H3,(H,42,45,46)
InChIKeyZPLXGTJOMQIGOF-UHFFFAOYSA-N
XLogP5.80
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308770
3-[5-[3-chloro-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-chloro-1H-indol-3-yl)pyrrole-2,5-dione
CID 67769294
3-[1-[2-(dimethylamino)ethyl]-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409597
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
3-hydroxy-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 54708548
3-[1-[3-(dimethylamino)-2-methoxypropyl]-5-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409335
N,N-dimethyl-1-[2-(5-phenylmethoxy-1H-indol-3-yl)phenyl]methanamine
CID 174402839
3-[1-[3-(dimethylamino)-2-methoxypropyl]-6-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409711
3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-5-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 18947115
3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22410276
3-(dimethylamino)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 170858023

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 67768522) is 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is CN(C)C(OCc1ccccc1)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZPLXGTJOMQIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O5/c1-43(2)39(48-23-25-11-7-4-8-12-25)34(44)18-26-13-15-32-28(17-26)30(20-40-32)35-36(38(46)42-37(35)45)31-21-41-33-16-14-27(19-29(31)33)47-22-24-9-5-3-6-10-24/h3-17,19-21,34,39-41,44H,18,22-23H2,1-2H3,(H,42,45,46).
What are the key properties of 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 640.74 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).