2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid

C16H21NO2 — CID 61481379

IUPAC2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
SMILESCC(C)(C)CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyACEBJRFLBZGNQN-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.70
Rot. Bonds4

About 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid

2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid (PubChem CID 61481379) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
PubChem CID61481379
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
SMILESCC(C)(C)CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyACEBJRFLBZGNQN-UHFFFAOYSA-N
XLogP3.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
N-(3-chloro-4-pyridinyl)-2-[1-(3,3-dimethylbutyl)indol-3-yl]acetamide
CID 141490391
2-[1-(2-piperidin-1-ylethyl)indol-3-yl]acetic acid
CID 28783033
2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
2-[1-[(2-methyltetrazol-5-yl)methyl]indol-3-yl]acetic acid
CID 107043934
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid (CID 61481379) is 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid is CC(C)(C)CCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid?
The InChIKey is ACEBJRFLBZGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid?
2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid has a molecular weight of 259.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid is sourced from PubChem (CID 61481379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).