4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid

C15H17NO4 — CID 80643674

IUPAC4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C15H17NO4/c1-2-7-20-10-3-4-13-11(8-10)12(9-16-13)14(17)5-6-15(18)19/h3-4,8-9,16H,2,5-7H2,1H3,(H,18,19)
InChIKeyGYHRAWKJKXAIND-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.00
Rot. Bonds7

About 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid

4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid (PubChem CID 80643674) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
PubChem CID80643674
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
SMILESCCCOc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C15H17NO4/c1-2-7-20-10-3-4-13-11(8-10)12(9-16-13)14(17)5-6-15(18)19/h3-4,8-9,16H,2,5-7H2,1H3,(H,18,19)
InChIKeyGYHRAWKJKXAIND-UHFFFAOYSA-N
XLogP3.00
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
CID 80642952
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238
1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203
4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 63554781
oxolan-2-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643741
cyclohexyl-(5-propoxy-1H-indol-3-yl)methanone
CID 80649092
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
furan-3-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643315
3-bromo-6-propoxy-1H-quinolin-4-one
CID 114759446
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
2-(5-propoxy-1H-indol-3-yl)acetaldehyde
CID 144631653
3-(dimethylamino)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 170858023

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid (CID 80643674) is 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid is CCCOc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1.
What is the InChIKey of 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is GYHRAWKJKXAIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-7-20-10-3-4-13-11(8-10)12(9-16-13)14(17)5-6-15(18)19/h3-4,8-9,16H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid?
4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid has a molecular weight of 275.30 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 80643674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).