4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid

C17H15NO3 — CID 102912731

IUPAC4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(CO)ccc32)cc1
InChIInChI=1S/C17H15NO3/c19-11-13-3-6-16-15(9-13)7-8-18(16)10-12-1-4-14(5-2-12)17(20)21/h1-9,19H,10-11H2,(H,20,21)
InChIKeyKHSDPPYACVLLDH-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.88
Rot. Bonds4

About 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid

4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid (PubChem CID 102912731) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
PubChem CID102912731
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(CO)ccc32)cc1
InChIInChI=1S/C17H15NO3/c19-11-13-3-6-16-15(9-13)7-8-18(16)10-12-1-4-14(5-2-12)17(20)21/h1-9,19H,10-11H2,(H,20,21)
InChIKeyKHSDPPYACVLLDH-UHFFFAOYSA-N
XLogP2.88
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid (CID 102912731) is 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3cc(CO)ccc32)cc1.
What is the InChIKey of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KHSDPPYACVLLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-11-13-3-6-16-15(9-13)7-8-18(16)10-12-1-4-14(5-2-12)17(20)21/h1-9,19H,10-11H2,(H,20,21).
What are the key properties of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid?
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102912731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).