4-(1H-indol-7-ylmethyl)benzoic acid

C16H13NO2 — CID 175513597

IUPAC4-(1H-indol-7-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc3cc[nH]c23)cc1
InChIInChI=1S/C16H13NO2/c18-16(19)13-6-4-11(5-7-13)10-14-3-1-2-12-8-9-17-15(12)14/h1-9,17H,10H2,(H,18,19)
InChIKeyQCMGSCVDDBYXJY-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.46
Rot. Bonds3

About 4-(1H-indol-7-ylmethyl)benzoic acid

4-(1H-indol-7-ylmethyl)benzoic acid (PubChem CID 175513597) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(1H-indol-7-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-indol-7-ylmethyl)benzoic acid
PubChem CID175513597
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name4-(1H-indol-7-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc3cc[nH]c23)cc1
InChIInChI=1S/C16H13NO2/c18-16(19)13-6-4-11(5-7-13)10-14-3-1-2-12-8-9-17-15(12)14/h1-9,17H,10H2,(H,18,19)
InChIKeyQCMGSCVDDBYXJY-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

4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
2-(1H-indol-7-yl)ethanol
CID 22556873
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
4-(1H-indol-7-ylsulfamoyl)benzoic acid
CID 22228599
7-(2,2-dimethylpropyl)-1H-indole
CID 69029945
2-(1H-indol-7-ylmethylamino)-N-methylacetamide
CID 103640761
1H-indol-7-yl-(4-methoxyphenyl)methanone
CID 141393759
methyl 3-(1H-indol-7-yl)-2-oxopropanoate
CID 70445852
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
3-(1H-indol-5-ylmethyl)benzoic acid
CID 53345393
1-(1H-indol-7-yl)-N-methylmethanesulfonamide
CID 146446841

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-7-ylmethyl)benzoic acid?
The IUPAC name of 4-(1H-indol-7-ylmethyl)benzoic acid (CID 175513597) is 4-(1H-indol-7-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(1H-indol-7-ylmethyl)benzoic acid?
The canonical SMILES for 4-(1H-indol-7-ylmethyl)benzoic acid is O=C(O)c1ccc(Cc2cccc3cc[nH]c23)cc1.
What is the InChIKey of 4-(1H-indol-7-ylmethyl)benzoic acid?
The InChIKey is QCMGSCVDDBYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)13-6-4-11(5-7-13)10-14-3-1-2-12-8-9-17-15(12)14/h1-9,17H,10H2,(H,18,19).
What are the key properties of 4-(1H-indol-7-ylmethyl)benzoic acid?
4-(1H-indol-7-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 4-(1H-indol-7-ylmethyl)benzoic acid is sourced from PubChem (CID 175513597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).