2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid

C14H15NO3 — CID 82497815

IUPAC2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
SMILESCC(C)(C)c1ccc2[nH]cc(C(=O)C(=O)O)c2c1
InChIInChI=1S/C14H15NO3/c1-14(2,3)8-4-5-11-9(6-8)10(7-15-11)12(16)13(17)18/h4-7,15H,1-3H3,(H,17,18)
InChIKeyCHIQBUWGFVFELG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.73
Rot. Bonds2

About 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid

2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid (PubChem CID 82497815) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
PubChem CID82497815
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
SMILESCC(C)(C)c1ccc2[nH]cc(C(=O)C(=O)O)c2c1
InChIInChI=1S/C14H15NO3/c1-14(2,3)8-4-5-11-9(6-8)10(7-15-11)12(16)13(17)18/h4-7,15H,1-3H3,(H,17,18)
InChIKeyCHIQBUWGFVFELG-UHFFFAOYSA-N
XLogP2.73
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1H-indol-3-yl)-2-(propan-2-ylamino)ethanone
CID 96679635
2-oxo-2-(5-propan-2-yloxy-1H-indol-3-yl)acetic acid
CID 80502669
2-amino-2-(5-tert-butyl-1H-indol-3-yl)acetic acid
CID 84632317
2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
CID 117317802
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
2-(5-tert-butyl-1H-indol-3-yl)ethanol
CID 82277489
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid (CID 82497815) is 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid is CC(C)(C)c1ccc2[nH]cc(C(=O)C(=O)O)c2c1.
What is the InChIKey of 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid?
The InChIKey is CHIQBUWGFVFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)8-4-5-11-9(6-8)10(7-15-11)12(16)13(17)18/h4-7,15H,1-3H3,(H,17,18).
What are the key properties of 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid?
2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 82497815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).