3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid

C14H15NO4 — CID 84638541

IUPAC3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
SMILESCCCc1cccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C14H15NO4/c1-2-4-9-5-3-6-10-12(9)15(8-7-11(16)17)14(19)13(10)18/h3,5-6H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyBPVNFZXYJYDCBQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.64
Rot. Bonds5

About 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid

3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid (PubChem CID 84638541) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
PubChem CID84638541
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
SMILESCCCc1cccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C14H15NO4/c1-2-4-9-5-3-6-10-12(9)15(8-7-11(16)17)14(19)13(10)18/h3,5-6H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyBPVNFZXYJYDCBQ-UHFFFAOYSA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.64
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
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 84640537
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
7-ethyl-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 84626926
1-nonyl-7-phenylindole-2,3-dione
CID 508422
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
7-bromo-1-pentylindole-2,3-dione
CID 61356330
methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 61146876
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
CID 84724459

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid?
The IUPAC name of 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid (CID 84638541) is 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid is CCCc1cccc2c1N(CCC(=O)O)C(=O)C2=O.
What is the InChIKey of 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid?
The InChIKey is BPVNFZXYJYDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-4-9-5-3-6-10-12(9)15(8-7-11(16)17)14(19)13(10)18/h3,5-6H,2,4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid?
3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid is sourced from PubChem (CID 84638541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).