1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid

C16H21NO3 — CID 63748611

IUPAC1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid
SMILESCC(C)CCOCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21NO3/c1-12(2)6-9-20-10-8-17-7-5-13-3-4-14(16(18)19)11-15(13)17/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,18,19)
InChIKeyDRHFLMRWNCCWIG-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid

1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid (PubChem CID 63748611) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid
PubChem CID63748611
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid
SMILESCC(C)CCOCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21NO3/c1-12(2)6-9-20-10-8-17-7-5-13-3-4-14(16(18)19)11-15(13)17/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,18,19)
InChIKeyDRHFLMRWNCCWIG-UHFFFAOYSA-N
XLogP3.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid (CID 63748611) is 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid is CC(C)CCOCCn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid?
The InChIKey is DRHFLMRWNCCWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)6-9-20-10-8-17-7-5-13-3-4-14(16(18)19)11-15(13)17/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid?
1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 63748611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).