3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C30H27NO3 — CID 25101053

IUPAC3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C
InChIInChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyBZNNXOPBWRNROS-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.25
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 25101053) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID25101053
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C
InChIInChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyBZNNXOPBWRNROS-UHFFFAOYSA-N
XLogP7.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 25101053) is 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is Cc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is BZNNXOPBWRNROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33).
What are the key properties of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 25101053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).