1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one

C27H28N2O — CID 76649428

IUPAC1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one
SMILESCCNc1ccccc1C(=O)C=CC=C1N(C)c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C27H28N2O/c1-5-28-23-14-9-8-13-21(23)24(30)15-10-16-25-27(2,3)22-18-17-19-11-6-7-12-20(19)26(22)29(25)4/h6-18,28H,5H2,1-4H3
InChIKeyYKYNXSIRELSVAJ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.32
Rot. Bonds5

About 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one

1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one (PubChem CID 76649428) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one.

Molecular Properties

Compound Name1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one
PubChem CID76649428
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one
SMILESCCNc1ccccc1C(=O)C=CC=C1N(C)c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C27H28N2O/c1-5-28-23-14-9-8-13-21(23)24(30)15-10-16-25-27(2,3)22-18-17-19-11-6-7-12-20(19)26(22)29(25)4/h6-18,28H,5H2,1-4H3
InChIKeyYKYNXSIRELSVAJ-UHFFFAOYSA-N
XLogP6.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
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 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one?
The IUPAC name of 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one (CID 76649428) is 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one.
What is the SMILES notation for 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one?
The canonical SMILES for 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one is CCNc1ccccc1C(=O)C=CC=C1N(C)c2c(ccc3ccccc23)C1(C)C.
What is the InChIKey of 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one?
The InChIKey is YKYNXSIRELSVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-5-28-23-14-9-8-13-21(23)24(30)15-10-16-25-27(2,3)22-18-17-19-11-6-7-12-20(19)26(22)29(25)4/h6-18,28H,5H2,1-4H3.
What are the key properties of 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one?
1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one has a molecular weight of 396.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)phenyl]-4-(1,3,3-trimethylbenzo[g]indol-2-ylidene)but-2-en-1-one is sourced from PubChem (CID 76649428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).