3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid

C15H19NO3 — CID 117407542

IUPAC3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(C)(C)CC(=O)O)c(O)c2c1C
InChIInChI=1S/C15H19NO3/c1-8-9(2)16-11-6-5-10(14(19)13(8)11)15(3,4)7-12(17)18/h5-6,16,19H,7H2,1-4H3,(H,17,18)
InChIKeyVFLQAOFRUNBBDX-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid

3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid (PubChem CID 117407542) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid
PubChem CID117407542
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(C)(C)CC(=O)O)c(O)c2c1C
InChIInChI=1S/C15H19NO3/c1-8-9(2)16-11-6-5-10(14(19)13(8)11)15(3,4)7-12(17)18/h5-6,16,19H,7H2,1-4H3,(H,17,18)
InChIKeyVFLQAOFRUNBBDX-UHFFFAOYSA-N
XLogP3.24
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
2-(5-hydroxy-2,3-dimethyl-1H-indol-4-yl)propanoic acid
CID 84795947
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid (CID 117407542) is 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid is Cc1[nH]c2ccc(C(C)(C)CC(=O)O)c(O)c2c1C.
What is the InChIKey of 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid?
The InChIKey is VFLQAOFRUNBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-8-9(2)16-11-6-5-10(14(19)13(8)11)15(3,4)7-12(17)18/h5-6,16,19H,7H2,1-4H3,(H,17,18).
What are the key properties of 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid?
3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,3-dimethyl-1H-indol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117407542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).