5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid

C18H9Cl2F6NO3 — CID 172556716

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C18H9Cl2F6NO3/c19-11-5-12-10(4-13(27-12)16(28)29)14(20)15(11)30-6-7-1-8(17(21,22)23)3-9(2-7)18(24,25)26/h1-5,27H,6H2,(H,28,29)
InChIKeyUYHBDDNZKJCZHO-UHFFFAOYSA-N
MW472.17 g/mol
LogP6.79
Rot. Bonds4

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 172556716) has the molecular formula C18H9Cl2F6NO3 and a molecular weight of 472.17 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID172556716
Molecular FormulaC18H9Cl2F6NO3
Molecular Weight472.17 g/mol
Exact Mass470.99
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C18H9Cl2F6NO3/c19-11-5-12-10(4-13(27-12)16(28)29)14(20)15(11)30-6-7-1-8(17(21,22)23)3-9(2-7)18(24,25)26/h1-5,27H,6H2,(H,28,29)
InChIKeyUYHBDDNZKJCZHO-UHFFFAOYSA-N
XLogP6.79
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 172556716) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Cl)c(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2[nH]1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is UYHBDDNZKJCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F6NO3/c19-11-5-12-10(4-13(27-12)16(28)29)14(20)15(11)30-6-7-1-8(17(21,22)23)3-9(2-7)18(24,25)26/h1-5,27H,6H2,(H,28,29).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 472.17 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 172556716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).