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

C35H29NO3 — CID 164611826

IUPAC2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCCc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C35H29NO3/c1-2-24-11-3-5-14-26(24)31-23-36(21-22-39-33-20-9-13-25-12-4-6-15-27(25)33)32-19-10-18-29(34(31)32)28-16-7-8-17-30(28)35(37)38/h3-20,23H,2,21-22H2,1H3,(H,37,38)
InChIKeyWJTXUCODNSFWJQ-UHFFFAOYSA-N
MW511.62 g/mol
LogP8.47
Rot. Bonds8

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

2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (PubChem CID 164611826) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
PubChem CID164611826
Molecular FormulaC35H29NO3
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCCc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C35H29NO3/c1-2-24-11-3-5-14-26(24)31-23-36(21-22-39-33-20-9-13-25-12-4-6-15-27(25)33)32-19-10-18-29(34(31)32)28-16-7-8-17-30(28)35(37)38/h3-20,23H,2,21-22H2,1H3,(H,37,38)
InChIKeyWJTXUCODNSFWJQ-UHFFFAOYSA-N
XLogP8.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (CID 164611826) is 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is CCc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12.
What is the InChIKey of 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The InChIKey is WJTXUCODNSFWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO3/c1-2-24-11-3-5-14-26(24)31-23-36(21-22-39-33-20-9-13-25-12-4-6-15-27(25)33)32-19-10-18-29(34(31)32)28-16-7-8-17-30(28)35(37)38/h3-20,23H,2,21-22H2,1H3,(H,37,38).
What are the key properties of 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid has a molecular weight of 511.62 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164611826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).