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

C25H28ClN3O4 — CID 73400511

IUPACethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(CC(C)C)NC23C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C25H28ClN3O4/c1-4-33-23(31)15-5-8-17(9-6-15)27-22(30)20-13-18(11-14(2)3)29-25(20)19-12-16(26)7-10-21(19)28-24(25)32/h5-10,12,14,18,20,29H,4,11,13H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyRYLTZNFCPMJZGC-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.33
Rot. Bonds6

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

ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (PubChem CID 73400511) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
PubChem CID73400511
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Nameethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(CC(C)C)NC23C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C25H28ClN3O4/c1-4-33-23(31)15-5-8-17(9-6-15)27-22(30)20-13-18(11-14(2)3)29-25(20)19-12-16(26)7-10-21(19)28-24(25)32/h5-10,12,14,18,20,29H,4,11,13H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyRYLTZNFCPMJZGC-UHFFFAOYSA-N
XLogP4.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913386
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885243
ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
CID 44666776
(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 162945187
5'-(2-methylpropyl)-2-oxo-N-phenylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 75950163
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913371
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
(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915583
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
(3R,3'R,5'R)-5-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124870361
ethyl 4-[[(2R,3S,8R)-5'-chloro-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26915860

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate (CID 73400511) is ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(CC(C)C)NC23C(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
The InChIKey is RYLTZNFCPMJZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-4-33-23(31)15-5-8-17(9-6-15)27-22(30)20-13-18(11-14(2)3)29-25(20)19-12-16(26)7-10-21(19)28-24(25)32/h5-10,12,14,18,20,29H,4,11,13H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate?
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate has a molecular weight of 469.97 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate is sourced from PubChem (CID 73400511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).