3-(1H-indol-5-ylmethyl)benzoic acid

C16H13NO2 — CID 53345393

IUPAC3-(1H-indol-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C16H13NO2/c18-16(19)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-17-15/h1-7,9-10,17H,8H2,(H,18,19)
InChIKeyGNDUOMYRKZJJIT-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.46
Rot. Bonds3

About 3-(1H-indol-5-ylmethyl)benzoic acid

3-(1H-indol-5-ylmethyl)benzoic acid (PubChem CID 53345393) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(1H-indol-5-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-indol-5-ylmethyl)benzoic acid
PubChem CID53345393
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name3-(1H-indol-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C16H13NO2/c18-16(19)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-17-15/h1-7,9-10,17H,8H2,(H,18,19)
InChIKeyGNDUOMYRKZJJIT-UHFFFAOYSA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
5-[(4-chlorophenyl)methyl]-1H-indole
CID 22417702
3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682162
3-(1H-indol-5-yloxymethyl)benzamide
CID 80641446
ethane;1H-indole-6-carboxylic acid
CID 142472960
2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
CID 69328762
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-(1H-indol-5-yl)-2-methylpropan-2-ol
CID 117119070
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid
CID 159624391
4-hydroxy-5-(1H-indol-5-ylmethyl)-3-phenyl-1H-imidazol-2-one
CID 91098670

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-ylmethyl)benzoic acid?
The IUPAC name of 3-(1H-indol-5-ylmethyl)benzoic acid (CID 53345393) is 3-(1H-indol-5-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(1H-indol-5-ylmethyl)benzoic acid?
The canonical SMILES for 3-(1H-indol-5-ylmethyl)benzoic acid is O=C(O)c1cccc(Cc2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 3-(1H-indol-5-ylmethyl)benzoic acid?
The InChIKey is GNDUOMYRKZJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-17-15/h1-7,9-10,17H,8H2,(H,18,19).
What are the key properties of 3-(1H-indol-5-ylmethyl)benzoic acid?
3-(1H-indol-5-ylmethyl)benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-ylmethyl)benzoic acid is sourced from PubChem (CID 53345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).