3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid

C16H21NO2 — CID 84637841

IUPAC3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCCc1cccc2c(C(C)(C)CC(=O)O)c(C)[nH]c12
InChIInChI=1S/C16H21NO2/c1-5-11-7-6-8-12-14(10(2)17-15(11)12)16(3,4)9-13(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyBEPBNMCCIBVHQF-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.79
Rot. Bonds4

About 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid

3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid (PubChem CID 84637841) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
PubChem CID84637841
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCCc1cccc2c(C(C)(C)CC(=O)O)c(C)[nH]c12
InChIInChI=1S/C16H21NO2/c1-5-11-7-6-8-12-14(10(2)17-15(11)12)16(3,4)9-13(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyBEPBNMCCIBVHQF-UHFFFAOYSA-N
XLogP3.79
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-ethyl-2-methyl-1H-indol-3-yl)propan-2-amine
CID 84622480
(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279146
3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 84642175
3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
CID 82289641
2-(7-ethyl-3-methyl-1H-indol-2-yl)propanoic acid
CID 83859664
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
CID 81432278
2-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4211114
3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 79829666
1-(3,7-diethyl-1H-indol-2-yl)ethanone
CID 21239672
2-(8-ethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84694419
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N,2-dimethylpropan-1-amine
CID 84627852

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid (CID 84637841) is 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid is CCc1cccc2c(C(C)(C)CC(=O)O)c(C)[nH]c12.
What is the InChIKey of 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
The InChIKey is BEPBNMCCIBVHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-11-7-6-8-12-14(10(2)17-15(11)12)16(3,4)9-13(18)19/h6-8,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid?
3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 84637841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).