3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C39H48N2O4 — CID 4240013

IUPAC3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCCCCCCCCC(=O)N1C(CC)C(c2ccccc2OC)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C39H48N2O4/c1-4-6-7-8-9-10-11-12-16-27-34(42)41-32(5-2)35(29-23-17-20-26-33(29)45-3)36(37(43)28-21-14-13-15-22-28)39(41)30-24-18-19-25-31(30)40-38(39)44/h13-15,17-26,32,35-36H,4-12,16,27H2,1-3H3,(H,40,44)
InChIKeyRONJQDJJEGESAA-UHFFFAOYSA-N
MW608.82 g/mol
LogP8.67
Rot. Bonds15

About 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 4240013) has the molecular formula C39H48N2O4 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID4240013
Molecular FormulaC39H48N2O4
Molecular Weight608.82 g/mol
Exact Mass608.36
IUPAC Name3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCCCCCCCCCCC(=O)N1C(CC)C(c2ccccc2OC)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C39H48N2O4/c1-4-6-7-8-9-10-11-12-16-27-34(42)41-32(5-2)35(29-23-17-20-26-33(29)45-3)36(37(43)28-21-14-13-15-22-28)39(41)30-24-18-19-25-31(30)40-38(39)44/h13-15,17-26,32,35-36H,4-12,16,27H2,1-3H3,(H,40,44)
InChIKeyRONJQDJJEGESAA-UHFFFAOYSA-N
XLogP8.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42728311
3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 42727230
3'-benzoyl-1'-(4-ethylbenzoyl)-4'-phenyl-5'-propylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4519823
3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42658024
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
(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
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663536
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
(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
(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124869432

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 4240013) is 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CCCCCCCCCCCC(=O)N1C(CC)C(c2ccccc2OC)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is RONJQDJJEGESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O4/c1-4-6-7-8-9-10-11-12-16-27-34(42)41-32(5-2)35(29-23-17-20-26-33(29)45-3)36(37(43)28-21-14-13-15-22-28)39(41)30-24-18-19-25-31(30)40-38(39)44/h13-15,17-26,32,35-36H,4-12,16,27H2,1-3H3,(H,40,44).
What are the key properties of 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 608.82 g/mol, XLogP of 8.67, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 4240013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).