benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C22H22Cl2N2O4 — CID 138594340

IUPACbenzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)C(=O)N(CCO)c1cc(Cl)cc(Cl)c12
InChIInChI=1S/C22H22Cl2N2O4/c23-16-12-17(24)19-18(13-16)26(10-11-27)20(28)22(19)6-8-25(9-7-22)21(29)30-14-15-4-2-1-3-5-15/h1-5,12-13,27H,6-11,14H2
InChIKeyFTXKGIRHYONZDP-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.00
Rot. Bonds4

About benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 138594340) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID138594340
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Namebenzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)C(=O)N(CCO)c1cc(Cl)cc(Cl)c12
InChIInChI=1S/C22H22Cl2N2O4/c23-16-12-17(24)19-18(13-16)26(10-11-27)20(28)22(19)6-8-25(9-7-22)21(29)30-14-15-4-2-1-3-5-15/h1-5,12-13,27H,6-11,14H2
InChIKeyFTXKGIRHYONZDP-UHFFFAOYSA-N
XLogP4.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-fluoro-6-hydroxy-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594996
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426
benzyl (3R)-1-acetyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192243
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 138594340) is benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)C(=O)N(CCO)c1cc(Cl)cc(Cl)c12.
What is the InChIKey of benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is FTXKGIRHYONZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c23-16-12-17(24)19-18(13-16)26(10-11-27)20(28)22(19)6-8-25(9-7-22)21(29)30-14-15-4-2-1-3-5-15/h1-5,12-13,27H,6-11,14H2.
What are the key properties of benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,6-dichloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 138594340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).