tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate

C24H27NO6 — CID 126842370

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H27NO6/c1-22(2,3)29-20(27)25-18-15-11-10-14-17(18)24(19(25)26,16-12-8-7-9-13-16)31-21(28)30-23(4,5)6/h7-15H,1-6H3
InChIKeyHNUZWMFRWDNHTL-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.16
Rot. Bonds2

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 126842370) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID126842370
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H27NO6/c1-22(2,3)29-20(27)25-18-15-11-10-14-17(18)24(19(25)26,16-12-8-7-9-13-16)31-21(28)30-23(4,5)6/h7-15H,1-6H3
InChIKeyHNUZWMFRWDNHTL-UHFFFAOYSA-N
XLogP5.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2921040
5,5-dimethylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 609514
1'-Allyl-5'-methylspiro[[1,3]dioxane-2,3'-indolin]-2'-one
CID 781761
13-Methyl-7-prop-2-enylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 2986591
1-methyl-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1H-indol-3-yl acetate
CID 3132850
5-Ethyl-5-methylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 577292
N,N-diethyl-2-(5-methyl-2'-oxo-5-phenylspiro[1,3-dioxane-2,3'-indol]-1'(2'H)-yl)acetamide
CID 1249916
spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 653687
[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate
CID 6439879
1'-allyl-5'-butylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 9177725
1'-(2-Methylallyl)spiro[[1,3]dioxolane-2,3'-indolin]-2'-one
CID 691241
1'-Allylspiro[[1,3]dioxane-2,3'-indolin]-2'-one
CID 2991603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate (CID 126842370) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)OC1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is HNUZWMFRWDNHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-22(2,3)29-20(27)25-18-15-11-10-14-17(18)24(19(25)26,16-12-8-7-9-13-16)31-21(28)30-23(4,5)6/h7-15H,1-6H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 126842370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).