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

C16H21NO3 — CID 84642175

IUPAC3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCCOc1ccc2[nH]c(C)c(C(C)(C)CC(=O)O)c2c1
InChIInChI=1S/C16H21NO3/c1-5-20-11-6-7-13-12(8-11)15(10(2)17-13)16(3,4)9-14(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyJGGIVXWJPIDCKA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.63
Rot. Bonds5

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

3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid (PubChem CID 84642175) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
PubChem CID84642175
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCCOc1ccc2[nH]c(C)c(C(C)(C)CC(=O)O)c2c1
InChIInChI=1S/C16H21NO3/c1-5-20-11-6-7-13-12(8-11)15(10(2)17-13)16(3,4)9-14(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyJGGIVXWJPIDCKA-UHFFFAOYSA-N
XLogP3.63
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278453
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279192
3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
CID 82289641
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-(ethylamino)ethanone
CID 98033002
2,7-diethoxy-10H-acridin-9-one
CID 163923657
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 84637841
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
6-ethoxy-2-methyl-4-oxo-1H-quinoline-3-carbaldehyde
CID 12594754
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558
5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid
CID 174788683

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid (CID 84642175) is 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid is CCOc1ccc2[nH]c(C)c(C(C)(C)CC(=O)O)c2c1.
What is the InChIKey of 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The InChIKey is JGGIVXWJPIDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-11-6-7-13-12(8-11)15(10(2)17-13)16(3,4)9-14(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 84642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).