methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate

C14H15NO4 — CID 54535103

IUPACmethyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(C)ccc(C)c2n1OC(C)=O
InChIInChI=1S/C14H15NO4/c1-8-5-6-9(2)13-11(8)7-12(14(17)18-4)15(13)19-10(3)16/h5-7H,1-4H3
InChIKeyYZFMZBGSXLTZTQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.02
Rot. Bonds2

About methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate

methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate (PubChem CID 54535103) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate
PubChem CID54535103
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(C)ccc(C)c2n1OC(C)=O
InChIInChI=1S/C14H15NO4/c1-8-5-6-9(2)13-11(8)7-12(14(17)18-4)15(13)19-10(3)16/h5-7H,1-4H3
InChIKeyYZFMZBGSXLTZTQ-UHFFFAOYSA-N
XLogP2.02
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate?
The IUPAC name of methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate (CID 54535103) is methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate.
What is the SMILES notation for methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate?
The canonical SMILES for methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate is COC(=O)c1cc2c(C)ccc(C)c2n1OC(C)=O.
What is the InChIKey of methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate?
The InChIKey is YZFMZBGSXLTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8-5-6-9(2)13-11(8)7-12(14(17)18-4)15(13)19-10(3)16/h5-7H,1-4H3.
What are the key properties of methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate?
methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyloxy-4,7-dimethylindole-2-carboxylate is sourced from PubChem (CID 54535103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).