tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate

C24H35NO5 — CID 134947359

IUPACtert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate
SMILESCCCCCCC[C@@]1(CCC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H35NO5/c1-6-7-8-9-12-16-24(17-15-20(26)29-5)18-13-10-11-14-19(18)25(21(24)27)22(28)30-23(2,3)4/h10-11,13-14H,6-9,12,15-17H2,1-5H3/t24-/m0/s1
InChIKeyFLGBBLUAZSYICM-DEOSSOPVSA-N
MW417.55 g/mol
LogP5.52
Rot. Bonds9

About tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate (PubChem CID 134947359) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate
PubChem CID134947359
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Nametert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate
SMILESCCCCCCC[C@@]1(CCC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H35NO5/c1-6-7-8-9-12-16-24(17-15-20(26)29-5)18-13-10-11-14-19(18)25(21(24)27)22(28)30-23(2,3)4/h10-11,13-14H,6-9,12,15-17H2,1-5H3/t24-/m0/s1
InChIKeyFLGBBLUAZSYICM-DEOSSOPVSA-N
XLogP5.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 69811840
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
CID 177378942
tert-butyl (3R)-3-fluoro-3-methyl-2-oxoindole-1-carboxylate
CID 101746145
3-[3-(2-Carboxyethyl)-1-methyl-2-oxo-indolin-3-yl]propanoic acid
CID 11507570
3-[3-(2-Carboxyethyl)-1-ethyl-2-oxo-indolin-3-yl]propanoic acid
CID 11630877
1,1-Dimethylethyl 2,3-dihydro-3-methyl-2-oxo-1H-indole-1-carboxylate
CID 10933821
Tert-butyl 2-oxo-3-phenylindoline-1-carboxylate
CID 12165762
tert-Butyl 3-benzyl-2-oxoindoline-1-carboxylate
CID 25053303

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate (CID 134947359) is tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate is CCCCCCC[C@@]1(CCC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate?
The InChIKey is FLGBBLUAZSYICM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H35NO5/c1-6-7-8-9-12-16-24(17-15-20(26)29-5)18-13-10-11-14-19(18)25(21(24)27)22(28)30-23(2,3)4/h10-11,13-14H,6-9,12,15-17H2,1-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 134947359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).