(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one

C31H30N2O — CID 143781851

IUPAC(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one
SMILESCN1/C(=C2/C(=O)/C(=C3/N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N2O/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/h7-18H,1-6H3/b28-25+,29-26+
InChIKeyGZMIUZCMTFRFIJ-XQHINZDJSA-N
MW446.59 g/mol
LogP6.55
Rot. Bonds

About (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one

(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one (PubChem CID 143781851) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one
PubChem CID143781851
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one
SMILESCN1/C(=C2/C(=O)/C(=C3/N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N2O/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/h7-18H,1-6H3/b28-25+,29-26+
InChIKeyGZMIUZCMTFRFIJ-XQHINZDJSA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one?
The IUPAC name of (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one (CID 143781851) is (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one?
The canonical SMILES for (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one is CN1/C(=C2/C(=O)/C(=C3/N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21.
What is the InChIKey of (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one?
The InChIKey is GZMIUZCMTFRFIJ-XQHINZDJSA-N. The full InChI is InChI=1S/C31H30N2O/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/h7-18H,1-6H3/b28-25+,29-26+.
What are the key properties of (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one?
(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one has a molecular weight of 446.59 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one is sourced from PubChem (CID 143781851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).