(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C30H27F3N2O2 — CID 21374174

IUPAC(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)c1
InChIInChI=1S/C30H27F3N2O2/c1-18(2)22-10-8-19(3)14-28(22)37-13-12-35-17-20(23-6-4-5-7-27(23)35)15-25-24-11-9-21(30(31,32)33)16-26(24)34-29(25)36/h4-11,14-18H,12-13H2,1-3H3,(H,34,36)/b25-15+
InChIKeyPNTVVRNWGXVQOZ-MFKUBSTISA-N
MW504.55 g/mol
LogP7.66
Rot. Bonds6

About (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374174) has the molecular formula C30H27F3N2O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374174
Molecular FormulaC30H27F3N2O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)c1
InChIInChI=1S/C30H27F3N2O2/c1-18(2)22-10-8-19(3)14-28(22)37-13-12-35-17-20(23-6-4-5-7-27(23)35)15-25-24-11-9-21(30(31,32)33)16-26(24)34-29(25)36/h4-11,14-18H,12-13H2,1-3H3,(H,34,36)/b25-15+
InChIKeyPNTVVRNWGXVQOZ-MFKUBSTISA-N
XLogP7.66
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374174) is (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)c1.
What is the InChIKey of (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is PNTVVRNWGXVQOZ-MFKUBSTISA-N. The full InChI is InChI=1S/C30H27F3N2O2/c1-18(2)22-10-8-19(3)14-28(22)37-13-12-35-17-20(23-6-4-5-7-27(23)35)15-25-24-11-9-21(30(31,32)33)16-26(24)34-29(25)36/h4-11,14-18H,12-13H2,1-3H3,(H,34,36)/b25-15+.
What are the key properties of (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 504.55 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).