3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid

C16H21NO3 — CID 79354758

IUPAC3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
SMILESCC(C)(O)CCn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,20)9-10-17-11-12(7-8-15(18)19)13-5-3-4-6-14(13)17/h3-6,11,20H,7-10H2,1-2H3,(H,18,19)
InChIKeyBERKMHMFOURYCE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.82
Rot. Bonds6

About 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid

3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid (PubChem CID 79354758) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
PubChem CID79354758
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
SMILESCC(C)(O)CCn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,20)9-10-17-11-12(7-8-15(18)19)13-5-3-4-6-14(13)17/h3-6,11,20H,7-10H2,1-2H3,(H,18,19)
InChIKeyBERKMHMFOURYCE-UHFFFAOYSA-N
XLogP2.82
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
CID 61481379
3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]propanoic acid
CID 131734474
3-[1-(2-ethoxyethyl)indol-3-yl]propanoic acid
CID 43457264
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
CID 28600015
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
3-[1-(cyclopropylmethyl)indol-3-yl]propanoic acid
CID 63937608
4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
CID 43246925
2-methyl-4-[3-(propylaminomethyl)indol-1-yl]butan-2-ol
CID 79355094
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
4-[1-[3-(dimethylamino)propyl]indol-3-yl]butanoic acid
CID 114525705
3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
CID 28600029

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid (CID 79354758) is 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid is CC(C)(O)CCn1cc(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid?
The InChIKey is BERKMHMFOURYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,20)9-10-17-11-12(7-8-15(18)19)13-5-3-4-6-14(13)17/h3-6,11,20H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid?
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 79354758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).