5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid

C16H13NO4 — CID 117098458

IUPAC5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid
SMILESCC(=O)c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C16H13NO4/c1-10(18)13-9-17(14-5-3-2-4-12(13)14)8-11-6-7-15(21-11)16(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyTVPXXWQZUMRKKJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.18
Rot. Bonds4

About 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid

5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 117098458) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID117098458
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid
SMILESCC(=O)c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C16H13NO4/c1-10(18)13-9-17(14-5-3-2-4-12(13)14)8-11-6-7-15(21-11)16(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyTVPXXWQZUMRKKJ-UHFFFAOYSA-N
XLogP3.18
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylindol-1-yl)methyl]furan-2-carbohydrazide
CID 63577239
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3912807
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
5-[(3-chloroindol-1-yl)methyl]furan-2-carbohydrazide
CID 63578349
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]ethanone
CID 142695128
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]indol-3-yl]ethanone
CID 95922052
5-[[3-[(furan-2-carbonylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3875663
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
5-[(4-oxoquinazolin-3-yl)methyl]furan-2-carboxylic acid
CID 28824082
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729

Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid (CID 117098458) is 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid is CC(=O)c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12.
What is the InChIKey of 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is TVPXXWQZUMRKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10(18)13-9-17(14-5-3-2-4-12(13)14)8-11-6-7-15(21-11)16(19)20/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid?
5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 117098458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).