7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid

C30H27NO2 — CID 68937222

IUPAC7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCCc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C30H27NO2/c1-20-10-2-5-15-23(20)25-18-9-19-26-27(29(30(32)33)31-28(25)26)17-7-4-12-22-14-8-13-21-11-3-6-16-24(21)22/h2-3,5-6,8-11,13-16,18-19,31H,4,7,12,17H2,1H3,(H,32,33)
InChIKeyWWQQFRHNJIQIJV-UHFFFAOYSA-N
MW433.55 g/mol
LogP7.56
Rot. Bonds7

About 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid

7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid (PubChem CID 68937222) has the molecular formula C30H27NO2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid
PubChem CID68937222
Molecular FormulaC30H27NO2
Molecular Weight433.55 g/mol
Exact Mass433.20
IUPAC Name7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCCc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C30H27NO2/c1-20-10-2-5-15-23(20)25-18-9-19-26-27(29(30(32)33)31-28(25)26)17-7-4-12-22-14-8-13-21-11-3-6-16-24(21)22/h2-3,5-6,8-11,13-16,18-19,31H,4,7,12,17H2,1H3,(H,32,33)
InChIKeyWWQQFRHNJIQIJV-UHFFFAOYSA-N
XLogP7.56
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid (CID 68937222) is 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid is Cc1ccccc1-c1cccc2c(CCCCc3cccc4ccccc34)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid?
The InChIKey is WWQQFRHNJIQIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2/c1-20-10-2-5-15-23(20)25-18-9-19-26-27(29(30(32)33)31-28(25)26)17-7-4-12-22-14-8-13-21-11-3-6-16-24(21)22/h2-3,5-6,8-11,13-16,18-19,31H,4,7,12,17H2,1H3,(H,32,33).
What are the key properties of 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid?
7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68937222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).