4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid

C13H13NO4 — CID 61147180

IUPAC4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
SMILESCc1cccc2c1N(CCCC(=O)O)C(=O)C2=O
InChIInChI=1S/C13H13NO4/c1-8-4-2-5-9-11(8)14(13(18)12(9)17)7-3-6-10(15)16/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyPVIJRSLDWPAENJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.39
Rot. Bonds4

About 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid

4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid (PubChem CID 61147180) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
PubChem CID61147180
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
SMILESCc1cccc2c1N(CCCC(=O)O)C(=O)C2=O
InChIInChI=1S/C13H13NO4/c1-8-4-2-5-9-11(8)14(13(18)12(9)17)7-3-6-10(15)16/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyPVIJRSLDWPAENJ-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
CID 54965736
methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 61146876
1-[3-(2-methoxyethoxy)propyl]-7-methylindole-2,3-dione
CID 103410222
1-[3-(ethylamino)propyl]-7-methylindole-2,3-dione
CID 61387911
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
7-methyl-1-[3-(4-methylphenoxy)propyl]indole-2,3-dione
CID 3157311

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid?
The IUPAC name of 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid (CID 61147180) is 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid?
The canonical SMILES for 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid is Cc1cccc2c1N(CCCC(=O)O)C(=O)C2=O.
What is the InChIKey of 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid?
The InChIKey is PVIJRSLDWPAENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-4-2-5-9-11(8)14(13(18)12(9)17)7-3-6-10(15)16/h2,4-5H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid?
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid is sourced from PubChem (CID 61147180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).