3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide

C34H31N3O4 — CID 42658024

IUPAC3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
SMILESCOc1ccccc1C1CN(C(=O)Nc2ccc(C)cc2C)C2(C(=O)Nc3ccccc32)C1C(=O)c1ccccc1
InChIInChI=1S/C34H31N3O4/c1-21-17-18-27(22(2)19-21)36-33(40)37-20-25(24-13-7-10-16-29(24)41-3)30(31(38)23-11-5-4-6-12-23)34(37)26-14-8-9-15-28(26)35-32(34)39/h4-19,25,30H,20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyYAKHSRAPOZRBAT-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.29
Rot. Bonds5

About 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide

3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide (PubChem CID 42658024) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
PubChem CID42658024
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
SMILESCOc1ccccc1C1CN(C(=O)Nc2ccc(C)cc2C)C2(C(=O)Nc3ccccc32)C1C(=O)c1ccccc1
InChIInChI=1S/C34H31N3O4/c1-21-17-18-27(22(2)19-21)36-33(40)37-20-25(24-13-7-10-16-29(24)41-3)30(31(38)23-11-5-4-6-12-23)34(37)26-14-8-9-15-28(26)35-32(34)39/h4-19,25,30H,20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyYAKHSRAPOZRBAT-UHFFFAOYSA-N
XLogP6.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42728311
3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4240013
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224927
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
CID 99979116
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 163078005
(2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98452097
(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046043
1-N-(2,4-dimethylphenyl)-4-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150632
N-(2,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42930651

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The IUPAC name of 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide (CID 42658024) is 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide is COc1ccccc1C1CN(C(=O)Nc2ccc(C)cc2C)C2(C(=O)Nc3ccccc32)C1C(=O)c1ccccc1.
What is the InChIKey of 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The InChIKey is YAKHSRAPOZRBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-21-17-18-27(22(2)19-21)36-33(40)37-20-25(24-13-7-10-16-29(24)41-3)30(31(38)23-11-5-4-6-12-23)34(37)26-14-8-9-15-28(26)35-32(34)39/h4-19,25,30H,20H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 42658024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).