1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid

C14H17NO3 — CID 54957599

IUPAC1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
SMILESCC(C)OCCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(2)18-8-7-15-9-12(14(16)17)11-5-3-4-6-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyYZJHZZFXTGAKPS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid

1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid (PubChem CID 54957599) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
PubChem CID54957599
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
SMILESCC(C)OCCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(2)18-8-7-15-9-12(14(16)17)11-5-3-4-6-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyYZJHZZFXTGAKPS-UHFFFAOYSA-N
XLogP2.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
1-[1-(2-phenoxyethyl)indol-3-yl]propan-1-one
CID 955267
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
5-amino-4-oxo-1-(3-propan-2-yloxypropyl)quinoline-3-carboxylic acid
CID 82212891
2-[butan-2-yl-[1-(2-methoxyethyl)indole-3-carbonyl]amino]acetic acid
CID 119954915
1-[2-(1-methylpiperidin-2-yl)ethyl]indole-3-carboxylic acid
CID 67255296
1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indole-3-carboxylic acid
CID 83984047
3-[[1-(2-methoxyethyl)indole-3-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190099
1-(2-methoxyethyl)-N-[1-(4-phenylphenyl)propan-2-yl]indole-3-carboxamide
CID 167919547
1-[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 117098447

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid (CID 54957599) is 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid is CC(C)OCCn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid?
The InChIKey is YZJHZZFXTGAKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)18-8-7-15-9-12(14(16)17)11-5-3-4-6-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid?
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid is sourced from PubChem (CID 54957599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).