3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

C38H46N2O3 — CID 3258544

IUPAC3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCCCCCCC(=O)N1C(CCCC)C(c2ccccc2)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C38H46N2O3/c1-3-5-7-8-9-10-17-27-33(41)40-32(26-6-4-2)34(28-20-13-11-14-21-28)35(36(42)29-22-15-12-16-23-29)38(40)30-24-18-19-25-31(30)39-37(38)43/h11-16,18-25,32,34-35H,3-10,17,26-27H2,1-2H3,(H,39,43)
InChIKeyAVACDUKBMQIAFY-UHFFFAOYSA-N
MW578.80 g/mol
LogP8.66
Rot. Bonds14

About 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 3258544) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID3258544
Molecular FormulaC38H46N2O3
Molecular Weight578.80 g/mol
Exact Mass578.35
IUPAC Name3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCCCCCCC(=O)N1C(CCCC)C(c2ccccc2)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C38H46N2O3/c1-3-5-7-8-9-10-17-27-33(41)40-32(26-6-4-2)34(28-20-13-11-14-21-28)35(36(42)29-22-15-12-16-23-29)38(40)30-24-18-19-25-31(30)39-37(38)43/h11-16,18-25,32,34-35H,3-10,17,26-27H2,1-2H3,(H,39,43)
InChIKeyAVACDUKBMQIAFY-UHFFFAOYSA-N
XLogP8.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 42727230
3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4240013
3'-benzoyl-1'-(4-ethylbenzoyl)-4'-phenyl-5'-propylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4519823
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(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-(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
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
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 3258544) is 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is CCCCCCCCCC(=O)N1C(CCCC)C(c2ccccc2)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is AVACDUKBMQIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O3/c1-3-5-7-8-9-10-17-27-33(41)40-32(26-6-4-2)34(28-20-13-11-14-21-28)35(36(42)29-22-15-12-16-23-29)38(40)30-24-18-19-25-31(30)39-37(38)43/h11-16,18-25,32,34-35H,3-10,17,26-27H2,1-2H3,(H,39,43).
What are the key properties of 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 578.80 g/mol, XLogP of 8.66, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 3258544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).