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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Related Compounds

2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-4-yl)propanoic acid
CID 117370248
1-methyl-2-oxo-3H-indole-7-carboxylic acid
CID 46941532
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614
1-(1-methyl-2-oxo-3H-indol-7-yl)cyclopentane-1-carboxylic acid
CID 117401849
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid
CID 117337995
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
2-[1-(1-methyl-2-oxo-3H-indol-7-yl)cyclopropyl]acetic acid
CID 117364769
4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
CID 117373605
1-methyl-7-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 84793759
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-2,2-dimethylpropanoic acid
CID 117410558
7-(1-hydroxycyclopropyl)-1-methyl-3H-indol-2-one
CID 117291612

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).