tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate

C17H21NO4 — CID 118368388

IUPACtert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
SMILESCOC(=O)Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-11-13(10-15(19)21-5)12-8-6-7-9-14(12)18(11)16(20)22-17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyBZICGBYKKXPUAF-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate

tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate (PubChem CID 118368388) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
PubChem CID118368388
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
SMILESCOC(=O)Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-11-13(10-15(19)21-5)12-8-6-7-9-14(12)18(11)16(20)22-17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyBZICGBYKKXPUAF-UHFFFAOYSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
methyl 2-[2-methyl-1-[(E)-3-oxobut-1-enyl]indol-3-yl]acetate
CID 138965358
tert-butyl 2-(2-methoxy-2-oxoethyl)benzimidazole-1-carboxylate
CID 129052197
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
CID 118386708
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate (CID 118368388) is tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate is COC(=O)Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate?
The InChIKey is BZICGBYKKXPUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-13(10-15(19)21-5)12-8-6-7-9-14(12)18(11)16(20)22-17(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate?
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate is sourced from PubChem (CID 118368388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).