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

C14H17NO3 — CID 24794047

IUPACmethyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1
InChIInChI=1S/C14H17NO3/c1-8-10-6-5-9(13(16)18-4)7-11(10)15-12(8)14(2,3)17/h5-7,15,17H,1-4H3
InChIKeyVUBBLHHVFNDXJN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.49
Rot. Bonds2

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

methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate (PubChem CID 24794047) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate
PubChem CID24794047
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1
InChIInChI=1S/C14H17NO3/c1-8-10-6-5-9(13(16)18-4)7-11(10)15-12(8)14(2,3)17/h5-7,15,17H,1-4H3
InChIKeyVUBBLHHVFNDXJN-UHFFFAOYSA-N
XLogP2.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate (CID 24794047) is methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1.
What is the InChIKey of methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate?
The InChIKey is VUBBLHHVFNDXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-10-6-5-9(13(16)18-4)7-11(10)15-12(8)14(2,3)17/h5-7,15,17H,1-4H3.
What are the key properties of methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate?
methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxypropan-2-yl)-3-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 24794047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).