methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate

C15H19NO3 — CID 24792657

IUPACmethyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate
SMILESCCC(C)(O)c1[nH]c2ccc(C(=O)OC)cc2c1C
InChIInChI=1S/C15H19NO3/c1-5-15(3,18)13-9(2)11-8-10(14(17)19-4)6-7-12(11)16-13/h6-8,16,18H,5H2,1-4H3
InChIKeyVWVRVYUXFDVYQY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate

methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate (PubChem CID 24792657) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate
PubChem CID24792657
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate
SMILESCCC(C)(O)c1[nH]c2ccc(C(=O)OC)cc2c1C
InChIInChI=1S/C15H19NO3/c1-5-15(3,18)13-9(2)11-8-10(14(17)19-4)6-7-12(11)16-13/h6-8,16,18H,5H2,1-4H3
InChIKeyVWVRVYUXFDVYQY-UHFFFAOYSA-N
XLogP2.88
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Etodolac
CID 3308
(-)-Etodolac
CID 667528
Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
Carmoxirole
CID 57364
5-Methoxyindole-2-carboxylic acid
CID 20401
methyl 1H-indole-5-carboxylate
CID 2737635
(+)-Etodolac
CID 688461
5-methyl-1H-indole-2-carboxylic acid
CID 259188
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
1H-Indole-5-Carboxylic Acid
CID 74280
2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate (CID 24792657) is methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate is CCC(C)(O)c1[nH]c2ccc(C(=O)OC)cc2c1C.
What is the InChIKey of methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate?
The InChIKey is VWVRVYUXFDVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-15(3,18)13-9(2)11-8-10(14(17)19-4)6-7-12(11)16-13/h6-8,16,18H,5H2,1-4H3.
What are the key properties of methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate?
methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxybutan-2-yl)-3-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 24792657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).