4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid

C14H15NO5 — CID 83971021

IUPAC4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc2c(c1)c(CO)cn2C(=O)CCC(=O)O
InChIInChI=1S/C14H15NO5/c1-20-10-2-3-12-11(6-10)9(8-16)7-15(12)13(17)4-5-14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)
InChIKeyFUXZUTFPSNRGKV-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.65
Rot. Bonds5

About 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid

4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid (PubChem CID 83971021) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
PubChem CID83971021
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc2c(c1)c(CO)cn2C(=O)CCC(=O)O
InChIInChI=1S/C14H15NO5/c1-20-10-2-3-12-11(6-10)9(8-16)7-15(12)13(17)4-5-14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)
InChIKeyFUXZUTFPSNRGKV-UHFFFAOYSA-N
XLogP1.65
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid
CID 155529430
sodium 4-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-4-oxobutanoate
CID 162470818
(5-methoxy-1-pyrimidin-2-ylindol-3-yl)methanol
CID 30772666
(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone
CID 25118390
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid
CID 166467598
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
CID 175913972
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid (CID 83971021) is 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid is COc1ccc2c(c1)c(CO)cn2C(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid?
The InChIKey is FUXZUTFPSNRGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-10-2-3-12-11(6-10)9(8-16)7-15(12)13(17)4-5-14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19).
What are the key properties of 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid?
4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 83971021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).