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

C14H17NO3 — CID 117370365

IUPAC3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C14H17NO3/c1-14(2,8-12(16)17)10-4-5-11-9(6-7-15-11)13(10)18-3/h4-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyIWVAHEXGIDSXRQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.93
Rot. Bonds4

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

3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid (PubChem CID 117370365) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
PubChem CID117370365
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C14H17NO3/c1-14(2,8-12(16)17)10-4-5-11-9(6-7-15-11)13(10)18-3/h4-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyIWVAHEXGIDSXRQ-UHFFFAOYSA-N
XLogP2.93
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548
3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
CID 117415569
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate
CID 117369846
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
2-(1H-indol-4-yl)-2-methylpropanoic acid
CID 117119069
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
1-(4-methoxy-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117435907
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850
3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
CID 12617565
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid (CID 117370365) is 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid is COc1c(C(C)(C)CC(=O)O)ccc2[nH]ccc12.
What is the InChIKey of 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid?
The InChIKey is IWVAHEXGIDSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,8-12(16)17)10-4-5-11-9(6-7-15-11)13(10)18-3/h4-7,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid?
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).