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

C25H26ClN3O4 — CID 26915860

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1
InChIInChI=1S/C25H26ClN3O4/c1-3-33-23(31)15-6-8-17(9-7-15)27-22(30)20-13-18-5-4-10-29(18)25(20)19-12-16(26)11-14(2)21(19)28-24(25)32/h6-9,11-12,18,20H,3-5,10,13H2,1-2H3,(H,27,30)(H,28,32)/t18-,20+,25-/m1/s1
InChIKeyDJEIXMPUWMBXGD-KNOQFWTLSA-N
MW467.95 g/mol
LogP4.10
Rot. Bonds4

About 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

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 (PubChem CID 26915860) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID26915860
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1
InChIInChI=1S/C25H26ClN3O4/c1-3-33-23(31)15-6-8-17(9-7-15)27-22(30)20-13-18-5-4-10-29(18)25(20)19-12-16(26)11-14(2)21(19)28-24(25)32/h6-9,11-12,18,20H,3-5,10,13H2,1-2H3,(H,27,30)(H,28,32)/t18-,20+,25-/m1/s1
InChIKeyDJEIXMPUWMBXGD-KNOQFWTLSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(5',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256572
(2S,3S,8R)-5'-chloro-N-(4-methoxyphenyl)-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26885465
ethyl 4-[(6',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256576
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124800830
(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 40920404
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
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
(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 93115311
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
(2S,3S,8R)-1'-methyl-N-(4-methylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 86771857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is DJEIXMPUWMBXGD-KNOQFWTLSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-3-33-23(31)15-6-8-17(9-7-15)27-22(30)20-13-18-5-4-10-29(18)25(20)19-12-16(26)11-14(2)21(19)28-24(25)32/h6-9,11-12,18,20H,3-5,10,13H2,1-2H3,(H,27,30)(H,28,32)/t18-,20+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.95 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26915860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).