4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one

C25H24N4O3 — CID 101216789

IUPAC4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one
SMILESCOc1ccc(N2CN(C)N(C(=O)Cc3ccccc3)C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C25H24N4O3/c1-27-17-28(19-12-14-20(32-2)15-13-19)25(21-10-6-7-11-22(21)26-24(25)31)29(27)23(30)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,31)
InChIKeyPXUSQZMZQQXUCY-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one

4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one (PubChem CID 101216789) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one
PubChem CID101216789
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one
SMILESCOc1ccc(N2CN(C)N(C(=O)Cc3ccccc3)C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C25H24N4O3/c1-27-17-28(19-12-14-20(32-2)15-13-19)25(21-10-6-7-11-22(21)26-24(25)31)29(27)23(30)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,31)
InChIKeyPXUSQZMZQQXUCY-UHFFFAOYSA-N
XLogP3.20
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methoxyphenyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074178
1'-(4-methoxyphenyl)-2'',2'',3'-trimethyldispiro[indoline-3,2'-pyrrolidine-4',5''-[1,3]dioxane]-2,4'',6''-trione
CID 166624788
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
CID 110867159
2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
2-benzyl-8-[2-(4-methoxyphenyl)acetyl]-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164883
1'-[(E)-3-(4-methoxyphenyl)prop-2-enyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56903074
N-[(4R)-1-(4-methoxyphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-phenylacetamide
CID 40918112
(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
CID 71662860
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
CID 57380045
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971002
(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
CID 122375786

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one (CID 101216789) is 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one is COc1ccc(N2CN(C)N(C(=O)Cc3ccccc3)C23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one?
The InChIKey is PXUSQZMZQQXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-27-17-28(19-12-14-20(32-2)15-13-19)25(21-10-6-7-11-22(21)26-24(25)31)29(27)23(30)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,31).
What are the key properties of 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one?
4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one has a molecular weight of 428.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one is sourced from PubChem (CID 101216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).