ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate

C28H27N3O4 — CID 26913386

IUPACethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)N[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C28H27N3O4/c1-2-35-26(33)19-12-14-20(15-13-19)29-25(32)23-17-21(16-18-8-4-3-5-9-18)31-28(23)22-10-6-7-11-24(22)30-27(28)34/h3-15,21,23,31H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t21-,23+,28-/m1/s1
InChIKeyFFOALPJGGMCZEU-ZLIGTFTASA-N
MW469.54 g/mol
LogP3.87
Rot. Bonds6

About ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate

ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (PubChem CID 26913386) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
PubChem CID26913386
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Nameethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)N[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C28H27N3O4/c1-2-35-26(33)19-12-14-20(15-13-19)29-25(32)23-17-21(16-18-8-4-3-5-9-18)31-28(23)22-10-6-7-11-24(22)30-27(28)34/h3-15,21,23,31H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t21-,23+,28-/m1/s1
InChIKeyFFOALPJGGMCZEU-ZLIGTFTASA-N
XLogP3.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
CID 44666776
ethyl 4-[[(3R,3'S,5'R)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 7097611
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51704647
ethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913566
ethyl 4-[[(3R,3'S,5'S)-5,5'-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carbonyl]amino]benzoate
CID 7097616
5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256566
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
ethyl 4-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110426669
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 2196779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (CID 26913386) is ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)N[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The InChIKey is FFOALPJGGMCZEU-ZLIGTFTASA-N. The full InChI is InChI=1S/C28H27N3O4/c1-2-35-26(33)19-12-14-20(15-13-19)29-25(32)23-17-21(16-18-8-4-3-5-9-18)31-28(23)22-10-6-7-11-24(22)30-27(28)34/h3-15,21,23,31H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t21-,23+,28-/m1/s1.
What are the key properties of ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate has a molecular weight of 469.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is sourced from PubChem (CID 26913386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).