(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one

C23H24N2O — CID 89469297

IUPAC(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
SMILESCC1(C)/C(=C\C(=O)/C=C2/Nc3ccccc3C2(C)C)Nc2ccccc21
InChIInChI=1S/C23H24N2O/c1-22(2)16-9-5-7-11-18(16)24-20(22)13-15(26)14-21-23(3,4)17-10-6-8-12-19(17)25-21/h5-14,24-25H,1-4H3/b20-13+,21-14+
InChIKeyDOTDJFWUHCQNFN-KVVJQUGZSA-N
MW344.46 g/mol
LogP5.13
Rot. Bonds2

About (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one

(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one (PubChem CID 89469297) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
PubChem CID89469297
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
SMILESCC1(C)/C(=C\C(=O)/C=C2/Nc3ccccc3C2(C)C)Nc2ccccc21
InChIInChI=1S/C23H24N2O/c1-22(2)16-9-5-7-11-18(16)24-20(22)13-15(26)14-21-23(3,4)17-10-6-8-12-19(17)25-21/h5-14,24-25H,1-4H3/b20-13+,21-14+
InChIKeyDOTDJFWUHCQNFN-KVVJQUGZSA-N
XLogP5.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one?
The IUPAC name of (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one (CID 89469297) is (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one?
The canonical SMILES for (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one is CC1(C)/C(=C\C(=O)/C=C2/Nc3ccccc3C2(C)C)Nc2ccccc21.
What is the InChIKey of (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one?
The InChIKey is DOTDJFWUHCQNFN-KVVJQUGZSA-N. The full InChI is InChI=1S/C23H24N2O/c1-22(2)16-9-5-7-11-18(16)24-20(22)13-15(26)14-21-23(3,4)17-10-6-8-12-19(17)25-21/h5-14,24-25H,1-4H3/b20-13+,21-14+.
What are the key properties of (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one?
(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one has a molecular weight of 344.46 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one is sourced from PubChem (CID 89469297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).