N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium — IUPAC name, SMILES, InChIKey & properties

Name: N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium

N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium (PubChem CID 123343736) has the molecular formula C65H60F3N10O10+ and a molecular weight of 1198.25 g/mol. Its IUPAC name is N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium.

Molecular Properties

Compound Name	N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium
PubChem CID	123343736
Molecular Formula	C65H60F3N10O10+
Molecular Weight	1198.25 g/mol
Exact Mass	1197.44
IUPAC Name	N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium
SMILES	CCOc1ccc(-c2nc(-c3ccc(CC(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NC(=O)CO)no5)cc4C#[N+]C(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NC(C)=O)no5)cc4NC)c4c3CCC4O)no2)cc1C(F)(F)F
InChI	InChI=1S/C65H59F3N10O10/c1-6-83-55-25-15-38(29-49(55)65(66,67)68)63-75-61(78-87-63)48-17-13-36(58-45(48)20-23-53(58)81)27-33(2)84-54-24-14-37(62-73-59(76-86-62)47-12-8-10-44-42(47)19-22-51(44)72-57(82)32-79)28-40(54)31-70-35(4)85-56-26-16-39(30-52(56)69-5)64-74-60(77-88-64)46-11-7-9-43-41(46)18-21-50(43)71-34(3)80/h7-17,24-26,28-30,33,35,50-51,53,69,79,81H,6,18-23,27,32H2,1-5H3,(H-,71,72,80,82)/p+1
InChIKey	OXSUOPQUKRXYEF-UHFFFAOYSA-O
XLogP	11.61
TPSA	259.50 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	18
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.25
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Analyze N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium?

The IUPAC name of N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium (CID 123343736) is N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium.

What is the SMILES notation for N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium?

The canonical SMILES for N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium is CCOc1ccc(-c2nc(-c3ccc(CC(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NC(=O)CO)no5)cc4C#[N+]C(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NC(C)=O)no5)cc4NC)c4c3CCC4O)no2)cc1C(F)(F)F.

What is the InChIKey of N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium?

The InChIKey is OXSUOPQUKRXYEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H59F3N10O10/c1-6-83-55-25-15-38(29-49(55)65(66,67)68)63-75-61(78-87-63)48-17-13-36(58-45(48)20-23-53(58)81)27-33(2)84-54-24-14-37(62-73-59(76-86-62)47-12-8-10-44-42(47)19-22-51(44)72-57(82)32-79)28-40(54)31-70-35(4)85-56-26-16-39(30-52(56)69-5)64-74-60(77-88-64)46-11-7-9-43-41(46)18-21-50(43)71-34(3)80/h7-17,24-26,28-30,33,35,50-51,53,69,79,81H,6,18-23,27,32H2,1-5H3,(H-,71,72,80,82)/p+1.

What are the key properties of N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium?

Where does this data come from?

All data for N-[1-[4-[3-(1-acetamido-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(methylamino)phenoxy]ethyl]-2-[1-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]propan-2-yloxy]-5-[3-[1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrilium is sourced from PubChem (CID 123343736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).