3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C37H36N2O3 — CID 42727230

IUPAC3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCC1C(c2ccccc2)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)CCc1ccccc1
InChIInChI=1S/C37H36N2O3/c1-2-3-23-31-33(27-17-9-5-10-18-27)34(35(41)28-19-11-6-12-20-28)37(29-21-13-14-22-30(29)38-36(37)42)39(31)32(40)25-24-26-15-7-4-8-16-26/h4-22,31,33-34H,2-3,23-25H2,1H3,(H,38,42)
InChIKeyCFAOJRLNOYNKLV-UHFFFAOYSA-N
MW556.71 g/mol
LogP7.15
Rot. Bonds9

About 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 42727230) has the molecular formula C37H36N2O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID42727230
Molecular FormulaC37H36N2O3
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC Name3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCC1C(c2ccccc2)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)CCc1ccccc1
InChIInChI=1S/C37H36N2O3/c1-2-3-23-31-33(27-17-9-5-10-18-27)34(35(41)28-19-11-6-12-20-28)37(29-21-13-14-22-30(29)38-36(37)42)39(31)32(40)25-24-26-15-7-4-8-16-26/h4-22,31,33-34H,2-3,23-25H2,1H3,(H,38,42)
InChIKeyCFAOJRLNOYNKLV-UHFFFAOYSA-N
XLogP7.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 3258544
3'-benzoyl-1'-(4-ethylbenzoyl)-4'-phenyl-5'-propylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4519823
3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4240013
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
6'-benzoyl-5-methyl-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886448
(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 51668742
3'-benzoyl-5-bromo-1'-(4-chlorobenzoyl)-5'-methyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4667392
3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42728311

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 42727230) is 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CCCCC1C(c2ccccc2)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)CCc1ccccc1.
What is the InChIKey of 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is CFAOJRLNOYNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3/c1-2-3-23-31-33(27-17-9-5-10-18-27)34(35(41)28-19-11-6-12-20-28)37(29-21-13-14-22-30(29)38-36(37)42)39(31)32(40)25-24-26-15-7-4-8-16-26/h4-22,31,33-34H,2-3,23-25H2,1H3,(H,38,42).
What are the key properties of 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 556.71 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 42727230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).