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

C12H13NO3 — CID 14956191

IUPAC3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyULKLMTQSFXIIOR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.61
Rot. Bonds3

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

3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid (PubChem CID 14956191) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid
PubChem CID14956191
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyULKLMTQSFXIIOR-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoate
CID 14956192
(3R)-3-(2-hydroxyethyl)-1-methyl-3H-indol-2-one
CID 26342865
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
3-(2-aminoethyl)-1-methyl-3H-indol-2-one
CID 3486621
2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]ethylazanium
CID 6954862
(3R)-3-ethyl-1-methyl-3H-indol-2-one
CID 51382688
1-methyl-3-prop-2-ynyl-3H-indol-2-one
CID 141131768
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one
CID 821679
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
1-methyl-3-(2-methyl-4-oxopentan-2-yl)-3H-indol-2-one
CID 12015253
3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 589482

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid (CID 14956191) is 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid is CN1C(=O)C(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid?
The InChIKey is ULKLMTQSFXIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-10-5-3-2-4-8(10)9(12(13)16)6-7-11(14)15/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid?
3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid is sourced from PubChem (CID 14956191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).