2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid

C14H17NO3 — CID 117370249

IUPAC2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
SMILESCN1C(=O)Cc2cccc(CC(C)(C)C(=O)O)c21
InChIInChI=1S/C14H17NO3/c1-14(2,13(17)18)8-10-6-4-5-9-7-11(16)15(3)12(9)10/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyBSESFCISOBQFHC-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds3

About 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid

2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid (PubChem CID 117370249) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
PubChem CID117370249
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
SMILESCN1C(=O)Cc2cccc(CC(C)(C)C(=O)O)c21
InChIInChI=1S/C14H17NO3/c1-14(2,13(17)18)8-10-6-4-5-9-7-11(16)15(3)12(9)10/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyBSESFCISOBQFHC-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid (CID 117370249) is 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid is CN1C(=O)Cc2cccc(CC(C)(C)C(=O)O)c21.
What is the InChIKey of 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid?
The InChIKey is BSESFCISOBQFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,13(17)18)8-10-6-4-5-9-7-11(16)15(3)12(9)10/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid?
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid is sourced from PubChem (CID 117370249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).