3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid

C30H27NO3 — CID 25101208

IUPAC3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
SMILESCc1ccccc1-c1c(C(=O)O)n(CCCCOc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C30H27NO3/c1-21-10-2-5-13-25(21)28-26-14-6-7-15-27(26)31(29(28)30(32)33)18-8-9-19-34-24-17-16-22-11-3-4-12-23(22)20-24/h2-7,10-17,20H,8-9,18-19H2,1H3,(H,32,33)
InChIKeyVWFRJFGUFDOQMK-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.33
Rot. Bonds8

About 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid

3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid (PubChem CID 25101208) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
PubChem CID25101208
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
SMILESCc1ccccc1-c1c(C(=O)O)n(CCCCOc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C30H27NO3/c1-21-10-2-5-13-25(21)28-26-14-6-7-15-27(26)31(29(28)30(32)33)18-8-9-19-34-24-17-16-22-11-3-4-12-23(22)20-24/h2-7,10-17,20H,8-9,18-19H2,1H3,(H,32,33)
InChIKeyVWFRJFGUFDOQMK-UHFFFAOYSA-N
XLogP7.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.33
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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Related Compounds

3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid
CID 67315499
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
CID 67316478
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
2-[2-[4-(6-methoxynaphthalen-2-yl)oxybutoxy]carbazol-9-yl]acetic acid
CID 23627235
1-[4-(4-methoxyphenoxy)butyl]-2-(2-methylphenyl)benzimidazole
CID 17000704
4-methyl-1-[4-(4-methylphenoxy)butyl]quinolin-2-one
CID 39768022
ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
CID 67316990
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
7-naphthalen-2-yloxyheptanoic acid
CID 39371628

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid (CID 25101208) is 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid is Cc1ccccc1-c1c(C(=O)O)n(CCCCOc2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid?
The InChIKey is VWFRJFGUFDOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-21-10-2-5-13-25(21)28-26-14-6-7-15-27(26)31(29(28)30(32)33)18-8-9-19-34-24-17-16-22-11-3-4-12-23(22)20-24/h2-7,10-17,20H,8-9,18-19H2,1H3,(H,32,33).
What are the key properties of 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid?
3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid is sourced from PubChem (CID 25101208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).