2-methyl-2-(4-methylindol-1-yl)butanoic acid

C14H17NO2 — CID 114991143

IUPAC2-methyl-2-(4-methylindol-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)n1ccc2c(C)cccc21
InChIInChI=1S/C14H17NO2/c1-4-14(3,13(16)17)15-9-8-11-10(2)6-5-7-12(11)15/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyBDNQVWREANIEBR-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.16
Rot. Bonds3

About 2-methyl-2-(4-methylindol-1-yl)butanoic acid

2-methyl-2-(4-methylindol-1-yl)butanoic acid (PubChem CID 114991143) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-methyl-2-(4-methylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylindol-1-yl)butanoic acid
PubChem CID114991143
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-methyl-2-(4-methylindol-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)n1ccc2c(C)cccc21
InChIInChI=1S/C14H17NO2/c1-4-14(3,13(16)17)15-9-8-11-10(2)6-5-7-12(11)15/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyBDNQVWREANIEBR-UHFFFAOYSA-N
XLogP3.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-(methanesulfonamido)indol-1-yl]-2-methylbutanoate
CID 123274412
2-methyl-2-(3-methylindol-1-yl)propanoic acid
CID 114989239
1-tert-butylindole-4-carboxylic acid
CID 68840218
N-tert-butyl-2-(4-methylindol-1-yl)acetamide
CID 116620352
3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid
CID 113259084
2-methyl-4-(4-methylindol-1-yl)butan-2-ol
CID 116620378
3-(4-methylindol-1-yl)-1-phenylpropan-1-one
CID 116691890
2-(4-methylindol-1-yl)-N-pentan-3-ylacetamide
CID 116620187
1-tert-butylindol-4-ol
CID 135393981
1-ethyl-4-methylindole-2-carboxylic acid
CID 53408213
4-methyl-1-phenylindole
CID 138964714
2-(2,6-dimethylanilino)-2-methylbutanoic acid
CID 70558960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylindol-1-yl)butanoic acid?
The IUPAC name of 2-methyl-2-(4-methylindol-1-yl)butanoic acid (CID 114991143) is 2-methyl-2-(4-methylindol-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methylindol-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-(4-methylindol-1-yl)butanoic acid is CCC(C)(C(=O)O)n1ccc2c(C)cccc21.
What is the InChIKey of 2-methyl-2-(4-methylindol-1-yl)butanoic acid?
The InChIKey is BDNQVWREANIEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-14(3,13(16)17)15-9-8-11-10(2)6-5-7-12(11)15/h5-9H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-(4-methylindol-1-yl)butanoic acid?
2-methyl-2-(4-methylindol-1-yl)butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylindol-1-yl)butanoic acid is sourced from PubChem (CID 114991143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).