2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

C33H25NO2 — CID 164609218

IUPAC2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESCc1ccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1
InChIInChI=1S/C33H25NO2/c1-22-16-18-24(19-17-22)30-21-34(20-25-10-6-9-23-8-2-3-11-26(23)25)31-15-7-14-28(32(30)31)27-12-4-5-13-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36)
InChIKeyPVLAODDTBSTRJQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP8.18
Rot. Bonds5

About 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (PubChem CID 164609218) has the molecular formula C33H25NO2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
PubChem CID164609218
Molecular FormulaC33H25NO2
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESCc1ccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1
InChIInChI=1S/C33H25NO2/c1-22-16-18-24(19-17-22)30-21-34(20-25-10-6-9-23-8-2-3-11-26(23)25)31-15-7-14-28(32(30)31)27-12-4-5-13-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36)
InChIKeyPVLAODDTBSTRJQ-UHFFFAOYSA-N
XLogP8.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (CID 164609218) is 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is Cc1ccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The InChIKey is PVLAODDTBSTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO2/c1-22-16-18-24(19-17-22)30-21-34(20-25-10-6-9-23-8-2-3-11-26(23)25)31-15-7-14-28(32(30)31)27-12-4-5-13-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36).
What are the key properties of 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164609218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).