5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid

C15H17NO3 — CID 55156722

IUPAC5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,8-14(18)19)7-13(17)11-9-16-12-6-4-3-5-10(11)12/h3-6,9,16H,7-8H2,1-2H3,(H,18,19)
InChIKeySURXKSNMOKSWBB-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.24
Rot. Bonds5

About 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 55156722) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID55156722
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,8-14(18)19)7-13(17)11-9-16-12-6-4-3-5-10(11)12/h3-6,9,16H,7-8H2,1-2H3,(H,18,19)
InChIKeySURXKSNMOKSWBB-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-amino-5-(1H-indol-3-yl)-2-methyl-5-oxopentanamide;hydrochloride
CID 174341226
5-(2-ethylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004431
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(1H-indol-3-yl)ethanone
CID 47406128
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
4-(1H-indol-3-yl)-N,N-dimethyl-4-oxobutanamide
CID 4999074
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 55156722) is 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is SURXKSNMOKSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,8-14(18)19)7-13(17)11-9-16-12-6-4-3-5-10(11)12/h3-6,9,16H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 55156722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).