3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid

C15H19NO3 — CID 117407548

IUPAC3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2[nH]c(C)cc12
InChIInChI=1S/C15H19NO3/c1-9-7-10-12(16-9)6-5-11(14(10)19-4)15(2,3)8-13(17)18/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyNRWJDTUHKZXCTP-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.24
Rot. Bonds4

About 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid

3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid (PubChem CID 117407548) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
PubChem CID117407548
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2[nH]c(C)cc12
InChIInChI=1S/C15H19NO3/c1-9-7-10-12(16-9)6-5-11(14(10)19-4)15(2,3)8-13(17)18/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyNRWJDTUHKZXCTP-UHFFFAOYSA-N
XLogP3.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117337552
3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
CID 117415569
methyl 2-hydroxy-2-(4-methoxy-2-methyl-1H-indol-5-yl)acetate
CID 117375650
ethyl 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117406959
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407542
3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
CID 12617565
3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 84642175
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid (CID 117407548) is 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid is COc1c(C(C)(C)CC(=O)O)ccc2[nH]c(C)cc12.
What is the InChIKey of 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The InChIKey is NRWJDTUHKZXCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-7-10-12(16-9)6-5-11(14(10)19-4)15(2,3)8-13(17)18/h5-7,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117407548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).