2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid

C49H56N2O5 — CID 54321361

IUPAC2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid
SMILESCCCCCCCCn1c(C)c(-c2cccc(C(=O)c3cccc(-c4c(C)n(CCCCCCCC)c5ccccc45)c3C(=O)O)c2C(=O)O)c2ccccc21
InChIInChI=1S/C49H56N2O5/c1-5-7-9-11-13-19-31-50-33(3)43(35-23-15-17-29-41(35)50)37-25-21-27-39(45(37)48(53)54)47(52)40-28-22-26-38(46(40)49(55)56)44-34(4)51(32-20-14-12-10-8-6-2)42-30-18-16-24-36(42)44/h15-18,21-30H,5-14,19-20,31-32H2,1-4H3,(H,53,54)(H,55,56)
InChIKeySRXITPHWUBNNLX-UHFFFAOYSA-N
MW753.00 g/mol
LogP12.90
Rot. Bonds20

About 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid

2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid (PubChem CID 54321361) has the molecular formula C49H56N2O5 and a molecular weight of 753.00 g/mol. Its IUPAC name is 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid
PubChem CID54321361
Molecular FormulaC49H56N2O5
Molecular Weight753.00 g/mol
Exact Mass752.42
IUPAC Name2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid
SMILESCCCCCCCCn1c(C)c(-c2cccc(C(=O)c3cccc(-c4c(C)n(CCCCCCCC)c5ccccc45)c3C(=O)O)c2C(=O)O)c2ccccc21
InChIInChI=1S/C49H56N2O5/c1-5-7-9-11-13-19-31-50-33(3)43(35-23-15-17-29-41(35)50)37-25-21-27-39(45(37)48(53)54)47(52)40-28-22-26-38(46(40)49(55)56)44-34(4)51(32-20-14-12-10-8-6-2)42-30-18-16-24-36(42)44/h15-18,21-30H,5-14,19-20,31-32H2,1-4H3,(H,53,54)(H,55,56)
InChIKeySRXITPHWUBNNLX-UHFFFAOYSA-N
XLogP12.90
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid?
The IUPAC name of 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid (CID 54321361) is 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid.
What is the SMILES notation for 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid?
The canonical SMILES for 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid is CCCCCCCCn1c(C)c(-c2cccc(C(=O)c3cccc(-c4c(C)n(CCCCCCCC)c5ccccc45)c3C(=O)O)c2C(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid?
The InChIKey is SRXITPHWUBNNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N2O5/c1-5-7-9-11-13-19-31-50-33(3)43(35-23-15-17-29-41(35)50)37-25-21-27-39(45(37)48(53)54)47(52)40-28-22-26-38(46(40)49(55)56)44-34(4)51(32-20-14-12-10-8-6-2)42-30-18-16-24-36(42)44/h15-18,21-30H,5-14,19-20,31-32H2,1-4H3,(H,53,54)(H,55,56).
What are the key properties of 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid?
2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid has a molecular weight of 753.00 g/mol, XLogP of 12.90, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid is sourced from PubChem (CID 54321361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).