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

C34H27NO4 — CID 164609737

IUPAC2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCOc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C34H27NO4/c1-38-31-18-7-6-14-26(31)29-22-35(20-21-39-32-19-8-11-23-10-2-3-12-24(23)32)30-17-9-16-27(33(29)30)25-13-4-5-15-28(25)34(36)37/h2-19,22H,20-21H2,1H3,(H,36,37)
InChIKeyBECPDRSBQZULOY-UHFFFAOYSA-N
MW513.59 g/mol
LogP7.91
Rot. Bonds8

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

2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (PubChem CID 164609737) has the molecular formula C34H27NO4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
PubChem CID164609737
Molecular FormulaC34H27NO4
Molecular Weight513.59 g/mol
Exact Mass513.19
IUPAC Name2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCOc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIInChI=1S/C34H27NO4/c1-38-31-18-7-6-14-26(31)29-22-35(20-21-39-32-19-8-11-23-10-2-3-12-24(23)32)30-17-9-16-27(33(29)30)25-13-4-5-15-28(25)34(36)37/h2-19,22H,20-21H2,1H3,(H,36,37)
InChIKeyBECPDRSBQZULOY-UHFFFAOYSA-N
XLogP7.91
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (CID 164609737) is 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is COc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12.
What is the InChIKey of 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The InChIKey is BECPDRSBQZULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO4/c1-38-31-18-7-6-14-26(31)29-22-35(20-21-39-32-19-8-11-23-10-2-3-12-24(23)32)30-17-9-16-27(33(29)30)25-13-4-5-15-28(25)34(36)37/h2-19,22H,20-21H2,1H3,(H,36,37).
What are the key properties of 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid has a molecular weight of 513.59 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164609737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).