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

C23H17Cl2NO4 — CID 11113672

IUPAC5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1Cc1ccc(O)cc1
InChIInChI=1S/C23H17Cl2NO4/c24-19-2-1-3-20(25)18(19)13-30-17-8-9-21-15(10-17)11-22(23(28)29)26(21)12-14-4-6-16(27)7-5-14/h1-11,27H,12-13H2,(H,28,29)
InChIKeyYTTFAPRLCZNXFF-UHFFFAOYSA-N
MW442.30 g/mol
LogP5.98
Rot. Bonds6

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

5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 11113672) has the molecular formula C23H17Cl2NO4 and a molecular weight of 442.30 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID11113672
Molecular FormulaC23H17Cl2NO4
Molecular Weight442.30 g/mol
Exact Mass441.05
IUPAC Name5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1Cc1ccc(O)cc1
InChIInChI=1S/C23H17Cl2NO4/c24-19-2-1-3-20(25)18(19)13-30-17-8-9-21-15(10-17)11-22(23(28)29)26(21)12-14-4-6-16(27)7-5-14/h1-11,27H,12-13H2,(H,28,29)
InChIKeyYTTFAPRLCZNXFF-UHFFFAOYSA-N
XLogP5.98
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid (CID 11113672) is 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1Cc1ccc(O)cc1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is YTTFAPRLCZNXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO4/c24-19-2-1-3-20(25)18(19)13-30-17-8-9-21-15(10-17)11-22(23(28)29)26(21)12-14-4-6-16(27)7-5-14/h1-11,27H,12-13H2,(H,28,29).
What are the key properties of 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid?
5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 442.30 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 11113672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).