3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid

C15H19NO3 — CID 117407550

IUPAC3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c(C)c[nH]c12
InChIInChI=1S/C15H19NO3/c1-9-8-16-14-11(9)5-10(6-12(14)19-4)15(2,3)7-13(17)18/h5-6,8,16H,7H2,1-4H3,(H,17,18)
InChIKeyNBAPQMWBKPRWIY-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.24
Rot. Bonds4

About 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid

3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid (PubChem CID 117407550) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
PubChem CID117407550
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c(C)c[nH]c12
InChIInChI=1S/C15H19NO3/c1-9-8-16-14-11(9)5-10(6-12(14)19-4)15(2,3)7-13(17)18/h5-6,8,16H,7H2,1-4H3,(H,17,18)
InChIKeyNBAPQMWBKPRWIY-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-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
7-methoxy-3-methyl-1H-indol-5-ol
CID 84655900
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
2-(7-methoxy-3-methyl-1H-indol-5-yl)ethanamine
CID 96618492
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
1-(7-methoxy-3-methyl-1H-indol-5-yl)cyclopropan-1-ol
CID 117309477
3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117415325
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid (CID 117407550) is 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)cc2c(C)c[nH]c12.
What is the InChIKey of 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
The InChIKey is NBAPQMWBKPRWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-8-16-14-11(9)5-10(6-12(14)19-4)15(2,3)7-13(17)18/h5-6,8,16H,7H2,1-4H3,(H,17,18).
What are the key properties of 3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid?
3-(7-methoxy-3-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-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).