(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one

C31H32N2O — CID 143865159

IUPAC(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one
SMILESCN1/C(=C2/C(=O)C(C3N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C31H32N2O/c1-30(2)21-15-9-11-17-23(21)32(5)28(30)25-19-13-7-8-14-20(19)26(27(25)34)29-31(3,4)22-16-10-12-18-24(22)33(29)6/h7-18,25,28H,1-6H3/b29-26+
InChIKeyVGWQWKLWWMDPKB-PBBVDAKRSA-N
MW448.61 g/mol
LogP6.29
Rot. Bonds1

About (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one

(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one (PubChem CID 143865159) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one
PubChem CID143865159
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one
SMILESCN1/C(=C2/C(=O)C(C3N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C31H32N2O/c1-30(2)21-15-9-11-17-23(21)32(5)28(30)25-19-13-7-8-14-20(19)26(27(25)34)29-31(3,4)22-16-10-12-18-24(22)33(29)6/h7-18,25,28H,1-6H3/b29-26+
InChIKeyVGWQWKLWWMDPKB-PBBVDAKRSA-N
XLogP6.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one
CID 143781851
(2E)-2-[(3E)-2-cyclobutylidene-3-(1,3,3-trimethylindol-2-ylidene)inden-1-ylidene]-1,3,3-trimethylindole
CID 144520953
9,9,10-trimethylacridine
CID 610451
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
10-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101250838
10-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101199233
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one?
The IUPAC name of (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one (CID 143865159) is (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one.
What is the SMILES notation for (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one?
The canonical SMILES for (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one is CN1/C(=C2/C(=O)C(C3N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one?
The InChIKey is VGWQWKLWWMDPKB-PBBVDAKRSA-N. The full InChI is InChI=1S/C31H32N2O/c1-30(2)21-15-9-11-17-23(21)32(5)28(30)25-19-13-7-8-14-20(19)26(27(25)34)29-31(3,4)22-16-10-12-18-24(22)33(29)6/h7-18,25,28H,1-6H3/b29-26+.
What are the key properties of (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one?
(3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one has a molecular weight of 448.61 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1,3,3-trimethyl-2H-indol-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)-1H-inden-2-one is sourced from PubChem (CID 143865159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).