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

C25H29N3O5 — CID 26913566

IUPACethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H29N3O5/c1-5-33-23(31)16-6-8-17(9-7-16)26-22(30)19-12-20(15(4)29)28-25(19)18-11-13(2)10-14(3)21(18)27-24(25)32/h6-11,15,19-20,28-29H,5,12H2,1-4H3,(H,26,30)(H,27,32)/t15-,19+,20-,25-/m1/s1
InChIKeyVLLZQAAEDQPPCC-FRHHFWFFSA-N
MW451.52 g/mol
LogP2.63
Rot. Bonds5

About 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

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 (PubChem CID 26913566) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
PubChem CID26913566
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H29N3O5/c1-5-33-23(31)16-6-8-17(9-7-16)26-22(30)19-12-20(15(4)29)28-25(19)18-11-13(2)10-14(3)21(18)27-24(25)32/h6-11,15,19-20,28-29H,5,12H2,1-4H3,(H,26,30)(H,27,32)/t15-,19+,20-,25-/m1/s1
InChIKeyVLLZQAAEDQPPCC-FRHHFWFFSA-N
XLogP2.63
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 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-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256572
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
(3R,3'S,5'R)-7-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40944766
ethyl 4-[[(3S,3'R,5'S)-5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913386
ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
CID 44666776
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
(3R,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1R)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51705591
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124826949
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
7-chloro-N-(4-methoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400447
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is VLLZQAAEDQPPCC-FRHHFWFFSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-33-23(31)16-6-8-17(9-7-16)26-22(30)19-12-20(15(4)29)28-25(19)18-11-13(2)10-14(3)21(18)27-24(25)32/h6-11,15,19-20,28-29H,5,12H2,1-4H3,(H,26,30)(H,27,32)/t15-,19+,20-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).