methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate

C16H19NO3 — CID 170993355

IUPACmethyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3(C)CCCCO3)c[nH]c2c1
InChIInChI=1S/C16H19NO3/c1-16(7-3-4-8-20-16)13-10-17-14-9-11(15(18)19-2)5-6-12(13)14/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyLWWNOELTADFJMJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate

methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate (PubChem CID 170993355) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate
PubChem CID170993355
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3(C)CCCCO3)c[nH]c2c1
InChIInChI=1S/C16H19NO3/c1-16(7-3-4-8-20-16)13-10-17-14-9-11(15(18)19-2)5-6-12(13)14/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyLWWNOELTADFJMJ-UHFFFAOYSA-N
XLogP3.37
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate (CID 170993355) is methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3(C)CCCCO3)c[nH]c2c1.
What is the InChIKey of methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate?
The InChIKey is LWWNOELTADFJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(7-3-4-8-20-16)13-10-17-14-9-11(15(18)19-2)5-6-12(13)14/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate?
methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 170993355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).