3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid

C22H17NO3 — CID 53345499

IUPAC3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4cccc(O)c4)cc32)c1
InChIInChI=1S/C22H17NO3/c24-20-6-2-4-17(12-20)18-8-7-16-9-10-23(21(16)13-18)14-15-3-1-5-19(11-15)22(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyWILRQALBKDYPII-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.76
Rot. Bonds4

About 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid

3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid (PubChem CID 53345499) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid
PubChem CID53345499
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4cccc(O)c4)cc32)c1
InChIInChI=1S/C22H17NO3/c24-20-6-2-4-17(12-20)18-8-7-16-9-10-23(21(16)13-18)14-15-3-1-5-19(11-15)22(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyWILRQALBKDYPII-UHFFFAOYSA-N
XLogP4.76
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid (CID 53345499) is 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4cccc(O)c4)cc32)c1.
What is the InChIKey of 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is WILRQALBKDYPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-20-6-2-4-17(12-20)18-8-7-16-9-10-23(21(16)13-18)14-15-3-1-5-19(11-15)22(25)26/h1-13,24H,14H2,(H,25,26).
What are the key properties of 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid?
3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-hydroxyphenyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53345499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).