2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid

C36H31NO3 — CID 164627214

IUPAC2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid
SMILESCC(C)c1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C36H31NO3/c1-24(2)26-13-5-6-15-28(26)32-23-37(21-22-40-34-20-9-12-25-11-3-4-14-27(25)34)33-19-10-18-30(35(32)33)29-16-7-8-17-31(29)36(38)39/h3-20,23-24H,21-22H2,1-2H3,(H,38,39)
InChIKeyXGXMFIZJBFLLNN-UHFFFAOYSA-N
MW525.65 g/mol
LogP9.03
Rot. Bonds8

About 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid

2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid (PubChem CID 164627214) has the molecular formula C36H31NO3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid
PubChem CID164627214
Molecular FormulaC36H31NO3
Molecular Weight525.65 g/mol
Exact Mass525.23
IUPAC Name2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid
SMILESCC(C)c1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C36H31NO3/c1-24(2)26-13-5-6-15-28(26)32-23-37(21-22-40-34-20-9-12-25-11-3-4-14-27(25)34)33-19-10-18-30(35(32)33)29-16-7-8-17-31(29)36(38)39/h3-20,23-24H,21-22H2,1-2H3,(H,38,39)
InChIKeyXGXMFIZJBFLLNN-UHFFFAOYSA-N
XLogP9.03
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid (CID 164627214) is 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid is CC(C)c1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12.
What is the InChIKey of 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid?
The InChIKey is XGXMFIZJBFLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO3/c1-24(2)26-13-5-6-15-28(26)32-23-37(21-22-40-34-20-9-12-25-11-3-4-14-27(25)34)33-19-10-18-30(35(32)33)29-16-7-8-17-31(29)36(38)39/h3-20,23-24H,21-22H2,1-2H3,(H,38,39).
What are the key properties of 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid?
2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid has a molecular weight of 525.65 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-naphthalen-1-yloxyethyl)-3-(2-propan-2-ylphenyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).