1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid

C14H19NO3 — CID 80566836

IUPAC1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(O)CCN1c2ccccc2CC1C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,18)7-8-15-11-6-4-3-5-10(11)9-12(15)13(16)17/h3-6,12,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyDKWQIEBSNGOETK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.66
Rot. Bonds4

About 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid

1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 80566836) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID80566836
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(O)CCN1c2ccccc2CC1C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,18)7-8-15-11-6-4-3-5-10(11)9-12(15)13(16)17/h3-6,12,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyDKWQIEBSNGOETK-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-(3-fluoropropyl)-2,3-dihydroindole-2-carboxylic acid
CID 81113053
1-(2-propoxyethyl)-2,3-dihydroindole-2-carboxylic acid
CID 106454785
1-(2-morpholin-4-ylethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566919
1-[3-oxo-3-(propan-2-ylamino)propyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566903
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
(2S)-1-(2-amino-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 79805266
1-[2-(oxolan-2-yl)ethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566587
(2S)-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764226
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764223
1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 130684080

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid (CID 80566836) is 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid is CC(C)(O)CCN1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is DKWQIEBSNGOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,18)7-8-15-11-6-4-3-5-10(11)9-12(15)13(16)17/h3-6,12,18H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid?
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 80566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).