methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate

C16H19NO2 — CID 171845799

IUPACmethyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C)n(CC3CCC3)c2c1
InChIInChI=1S/C16H19NO2/c1-11-8-13-6-7-14(16(18)19-2)9-15(13)17(11)10-12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyKKTSEARBQAMYGA-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.54
Rot. Bonds3

About methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate

methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate (PubChem CID 171845799) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate
PubChem CID171845799
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C)n(CC3CCC3)c2c1
InChIInChI=1S/C16H19NO2/c1-11-8-13-6-7-14(16(18)19-2)9-15(13)17(11)10-12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyKKTSEARBQAMYGA-UHFFFAOYSA-N
XLogP3.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate?
The IUPAC name of methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate (CID 171845799) is methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate.
What is the SMILES notation for methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate?
The canonical SMILES for methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate is COC(=O)c1ccc2cc(C)n(CC3CCC3)c2c1.
What is the InChIKey of methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate?
The InChIKey is KKTSEARBQAMYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-8-13-6-7-14(16(18)19-2)9-15(13)17(11)10-12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate?
methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate is sourced from PubChem (CID 171845799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).