methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate

C19H25IN2O3 — CID 166761512

IUPACmethyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate
SMILESCCC(CCI)(C(=O)OC)C1N(C)CCC12Nc1ccccc1C2=O
InChIInChI=1S/C19H25IN2O3/c1-4-18(9-11-20,17(24)25-3)16-19(10-12-22(16)2)15(23)13-7-5-6-8-14(13)21-19/h5-8,16,21H,4,9-12H2,1-3H3
InChIKeyAOGXAGYMZYYTQG-UHFFFAOYSA-N
MW456.32 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate

methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate (PubChem CID 166761512) has the molecular formula C19H25IN2O3 and a molecular weight of 456.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate
PubChem CID166761512
Molecular FormulaC19H25IN2O3
Molecular Weight456.32 g/mol
Exact Mass456.09
IUPAC Namemethyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate
SMILESCCC(CCI)(C(=O)OC)C1N(C)CCC12Nc1ccccc1C2=O
InChIInChI=1S/C19H25IN2O3/c1-4-18(9-11-20,17(24)25-3)16-19(10-12-22(16)2)15(23)13-7-5-6-8-14(13)21-19/h5-8,16,21H,4,9-12H2,1-3H3
InChIKeyAOGXAGYMZYYTQG-UHFFFAOYSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
CID 153284539
methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 163018905
tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
CID 139037486
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
CID 162954019
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 102121233
ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
CID 1046769
2-methyl-2-(2-oxopropyl)-1H-indol-3-one
CID 121014651
methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
CID 139554600
ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
CID 51595581
ethyl 2-(3-oxo-2-phenyl-1H-indol-2-yl)acetate
CID 122364960
methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 139045392

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate?
The IUPAC name of methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate (CID 166761512) is methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate.
What is the SMILES notation for methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate?
The canonical SMILES for methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate is CCC(CCI)(C(=O)OC)C1N(C)CCC12Nc1ccccc1C2=O.
What is the InChIKey of methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate?
The InChIKey is AOGXAGYMZYYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN2O3/c1-4-18(9-11-20,17(24)25-3)16-19(10-12-22(16)2)15(23)13-7-5-6-8-14(13)21-19/h5-8,16,21H,4,9-12H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate?
methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate has a molecular weight of 456.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate is sourced from PubChem (CID 166761512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).