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

C35H29NO3 — CID 164614279

IUPAC2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1C
InChIInChI=1S/C35H29NO3/c1-23-10-7-16-26(24(23)2)31-22-36(20-21-39-33-19-8-12-25-11-3-4-13-27(25)33)32-18-9-17-29(34(31)32)28-14-5-6-15-30(28)35(37)38/h3-19,22H,20-21H2,1-2H3,(H,37,38)
InChIKeyDWTUBGRVWIESMZ-UHFFFAOYSA-N
MW511.62 g/mol
LogP8.52
Rot. Bonds7

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

2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (PubChem CID 164614279) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
PubChem CID164614279
Molecular FormulaC35H29NO3
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1C
InChIInChI=1S/C35H29NO3/c1-23-10-7-16-26(24(23)2)31-22-36(20-21-39-33-19-8-12-25-11-3-4-13-27(25)33)32-18-9-17-29(34(31)32)28-14-5-6-15-30(28)35(37)38/h3-19,22H,20-21H2,1-2H3,(H,37,38)
InChIKeyDWTUBGRVWIESMZ-UHFFFAOYSA-N
XLogP8.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid (CID 164614279) is 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is Cc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1C.
What is the InChIKey of 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
The InChIKey is DWTUBGRVWIESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO3/c1-23-10-7-16-26(24(23)2)31-22-36(20-21-39-33-19-8-12-25-11-3-4-13-27(25)33)32-18-9-17-29(34(31)32)28-14-5-6-15-30(28)35(37)38/h3-19,22H,20-21H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid?
2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid has a molecular weight of 511.62 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164614279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).