tert-butyl 5-methoxy-7-methylindole-1-carboxylate

C15H19NO3 — CID 100913508

IUPACtert-butyl 5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H19NO3/c1-10-8-12(18-5)9-11-6-7-16(13(10)11)14(17)19-15(2,3)4/h6-9H,1-5H3
InChIKeyOMZYGXJHKONVSJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl 5-methoxy-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-7-methylindole-1-carboxylate (PubChem CID 100913508) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-7-methylindole-1-carboxylate
PubChem CID100913508
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H19NO3/c1-10-8-12(18-5)9-11-6-7-16(13(10)11)14(17)19-15(2,3)4/h6-9H,1-5H3
InChIKeyOMZYGXJHKONVSJ-UHFFFAOYSA-N
XLogP3.74
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-7-methylindole-1-carboxylate (CID 100913508) is tert-butyl 5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is OMZYGXJHKONVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-8-12(18-5)9-11-6-7-16(13(10)11)14(17)19-15(2,3)4/h6-9H,1-5H3.
What are the key properties of tert-butyl 5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 100913508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).