4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid

C16H21NO3 — CID 83162756

IUPAC4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid
SMILESCCOc1cccc2c1ccn2CCC(C)(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-4-20-14-7-5-6-13-12(14)8-10-17(13)11-9-16(2,3)15(18)19/h5-8,10H,4,9,11H2,1-3H3,(H,18,19)
InChIKeyKUGDQJJMJHMRIX-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.54
Rot. Bonds6

About 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid

4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 83162756) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid
PubChem CID83162756
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid
SMILESCCOc1cccc2c1ccn2CCC(C)(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-4-20-14-7-5-6-13-12(14)8-10-17(13)11-9-16(2,3)15(18)19/h5-8,10H,4,9,11H2,1-3H3,(H,18,19)
InChIKeyKUGDQJJMJHMRIX-UHFFFAOYSA-N
XLogP3.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473
2-(4-ethoxyindol-1-yl)ethanol
CID 83174332
5-(4-ethoxyindol-1-yl)pentan-2-one
CID 83163108
2-(4-ethoxyindol-1-yl)-N,N-diethylacetamide
CID 83174508
2-(4-ethoxyindol-1-yl)-N-ethylacetamide
CID 83173518
3-(4-propoxyindol-1-yl)propanoic acid
CID 83163575
4-ethoxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 83173234
4-ethoxy-1-(2-thiophen-3-ylethyl)indole
CID 83173883
N-[2-(4-ethoxyindol-1-yl)ethyl]pentan-3-amine
CID 83162426
1-(cyclopropylmethyl)-4-ethoxyindole
CID 83173607
3-(4-propoxyindol-1-yl)propanamide
CID 83173818
4-ethoxy-1-(2-methylbutyl)indole
CID 83173509

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid (CID 83162756) is 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid is CCOc1cccc2c1ccn2CCC(C)(C)C(=O)O.
What is the InChIKey of 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is KUGDQJJMJHMRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-14-7-5-6-13-12(14)8-10-17(13)11-9-16(2,3)15(18)19/h5-8,10H,4,9,11H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid?
4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 83162756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).