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

C34H27NO3 — CID 164623421

IUPAC2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C34H27NO3/c1-23-9-6-12-25(21-23)30-22-35(19-20-38-32-18-7-11-24-10-2-3-13-26(24)32)31-17-8-16-28(33(30)31)27-14-4-5-15-29(27)34(36)37/h2-18,21-22H,19-20H2,1H3,(H,36,37)
InChIKeyBXXWCEVDYNCKIB-UHFFFAOYSA-N
MW497.59 g/mol
LogP8.21
Rot. Bonds7

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

2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (PubChem CID 164623421) has the molecular formula C34H27NO3 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
PubChem CID164623421
Molecular FormulaC34H27NO3
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C34H27NO3/c1-23-9-6-12-25(21-23)30-22-35(19-20-38-32-18-7-11-24-10-2-3-13-26(24)32)31-17-8-16-28(33(30)31)27-14-4-5-15-29(27)34(36)37/h2-18,21-22H,19-20H2,1H3,(H,36,37)
InChIKeyBXXWCEVDYNCKIB-UHFFFAOYSA-N
XLogP8.21
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (CID 164623421) is 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is Cc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The InChIKey is BXXWCEVDYNCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO3/c1-23-9-6-12-25(21-23)30-22-35(19-20-38-32-18-7-11-24-10-2-3-13-26(24)32)31-17-8-16-28(33(30)31)27-14-4-5-15-29(27)34(36)37/h2-18,21-22H,19-20H2,1H3,(H,36,37).
What are the key properties of 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid has a molecular weight of 497.59 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).