1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

C24H17Cl2NO5 — CID 10994854

IUPAC1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(OCc4c(Cl)cccc4Cl)ccc32)cc1
InChIInChI=1S/C24H17Cl2NO5/c25-19-2-1-3-20(26)18(19)13-32-17-8-9-21-16(10-17)11-22(24(30)31)27(21)12-14-4-6-15(7-5-14)23(28)29/h1-11H,12-13H2,(H,28,29)(H,30,31)
InChIKeyZCZWDGSOAHSSGB-UHFFFAOYSA-N
MW470.31 g/mol
LogP5.97
Rot. Bonds7

About 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (PubChem CID 10994854) has the molecular formula C24H17Cl2NO5 and a molecular weight of 470.31 g/mol. Its IUPAC name is 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
PubChem CID10994854
Molecular FormulaC24H17Cl2NO5
Molecular Weight470.31 g/mol
Exact Mass469.05
IUPAC Name1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(OCc4c(Cl)cccc4Cl)ccc32)cc1
InChIInChI=1S/C24H17Cl2NO5/c25-19-2-1-3-20(26)18(19)13-32-17-8-9-21-16(10-17)11-22(24(30)31)27(21)12-14-4-6-15(7-5-14)23(28)29/h1-11H,12-13H2,(H,28,29)(H,30,31)
InChIKeyZCZWDGSOAHSSGB-UHFFFAOYSA-N
XLogP5.97
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (CID 10994854) is 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(OCc4c(Cl)cccc4Cl)ccc32)cc1.
What is the InChIKey of 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The InChIKey is ZCZWDGSOAHSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO5/c25-19-2-1-3-20(26)18(19)13-32-17-8-9-21-16(10-17)11-22(24(30)31)27(21)12-14-4-6-15(7-5-14)23(28)29/h1-11H,12-13H2,(H,28,29)(H,30,31).
What are the key properties of 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid has a molecular weight of 470.31 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 10994854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).