(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole

C31H33NO — CID 163677470

IUPAC(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole
SMILESCN1/C(=C/C=C/C2CC(c3ccccc3)CC(c3ccccc3)O2)C(C)(C)c2ccccc21
InChIInChI=1S/C31H33NO/c1-31(2)27-18-10-11-19-28(27)32(3)30(31)20-12-17-26-21-25(23-13-6-4-7-14-23)22-29(33-26)24-15-8-5-9-16-24/h4-20,25-26,29H,21-22H2,1-3H3/b17-12+,30-20+
InChIKeyJHXWYYZYKDZHDR-VNCWHWAESA-N
MW435.61 g/mol
LogP7.56
Rot. Bonds4

About (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole

(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole (PubChem CID 163677470) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole
PubChem CID163677470
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole
SMILESCN1/C(=C/C=C/C2CC(c3ccccc3)CC(c3ccccc3)O2)C(C)(C)c2ccccc21
InChIInChI=1S/C31H33NO/c1-31(2)27-18-10-11-19-28(27)32(3)30(31)20-12-17-26-21-25(23-13-6-4-7-14-23)22-29(33-26)24-15-8-5-9-16-24/h4-20,25-26,29H,21-22H2,1-3H3/b17-12+,30-20+
InChIKeyJHXWYYZYKDZHDR-VNCWHWAESA-N
XLogP7.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole?
The IUPAC name of (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole (CID 163677470) is (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole.
What is the SMILES notation for (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole?
The canonical SMILES for (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole is CN1/C(=C/C=C/C2CC(c3ccccc3)CC(c3ccccc3)O2)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole?
The InChIKey is JHXWYYZYKDZHDR-VNCWHWAESA-N. The full InChI is InChI=1S/C31H33NO/c1-31(2)27-18-10-11-19-28(27)32(3)30(31)20-12-17-26-21-25(23-13-6-4-7-14-23)22-29(33-26)24-15-8-5-9-16-24/h4-20,25-26,29H,21-22H2,1-3H3/b17-12+,30-20+.
What are the key properties of (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole?
(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole has a molecular weight of 435.61 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 163677470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).