1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid

C24H17Cl2NO6 — CID 10163182

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cc(O)ccc3Cl)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C24H17Cl2NO6/c25-18-3-1-16(28)5-15(18)11-31-17-2-4-20-13(6-17)7-21(24(29)30)27(20)10-14-8-22-23(9-19(14)26)33-12-32-22/h1-9,28H,10-12H2,(H,29,30)
InChIKeyAEFPKKBUZPYZNB-UHFFFAOYSA-N
MW486.31 g/mol
LogP5.71
Rot. Bonds6

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid (PubChem CID 10163182) has the molecular formula C24H17Cl2NO6 and a molecular weight of 486.31 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid
PubChem CID10163182
Molecular FormulaC24H17Cl2NO6
Molecular Weight486.31 g/mol
Exact Mass485.04
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cc(O)ccc3Cl)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C24H17Cl2NO6/c25-18-3-1-16(28)5-15(18)11-31-17-2-4-20-13(6-17)7-21(24(29)30)27(20)10-14-8-22-23(9-19(14)26)33-12-32-22/h1-9,28H,10-12H2,(H,29,30)
InChIKeyAEFPKKBUZPYZNB-UHFFFAOYSA-N
XLogP5.71
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid (CID 10163182) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3cc(O)ccc3Cl)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid?
The InChIKey is AEFPKKBUZPYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO6/c25-18-3-1-16(28)5-15(18)11-31-17-2-4-20-13(6-17)7-21(24(29)30)27(20)10-14-8-22-23(9-19(14)26)33-12-32-22/h1-9,28H,10-12H2,(H,29,30).
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid has a molecular weight of 486.31 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2-chloro-5-hydroxyphenyl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 10163182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).