1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone

C21H23N3O — CID 849603

IUPAC1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone
SMILESCCN(CC)c1ccc(/N=C/c2cn(C(C)=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-4-23(5-2)19-12-10-18(11-13-19)22-14-17-15-24(16(3)25)21-9-7-6-8-20(17)21/h6-15H,4-5H2,1-3H3/b22-14+
InChIKeyNGWYZDHFZWTDBU-HYARGMPZSA-N
MW333.44 g/mol
LogP4.90
Rot. Bonds5

About 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone

1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone (PubChem CID 849603) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone
PubChem CID849603
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone
SMILESCCN(CC)c1ccc(/N=C/c2cn(C(C)=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-4-23(5-2)19-12-10-18(11-13-19)22-14-17-15-24(16(3)25)21-9-7-6-8-20(17)21/h6-15H,4-5H2,1-3H3/b22-14+
InChIKeyNGWYZDHFZWTDBU-HYARGMPZSA-N
XLogP4.90
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone (CID 849603) is 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone is CCN(CC)c1ccc(/N=C/c2cn(C(C)=O)c3ccccc23)cc1.
What is the InChIKey of 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone?
The InChIKey is NGWYZDHFZWTDBU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-23(5-2)19-12-10-18(11-13-19)22-14-17-15-24(16(3)25)21-9-7-6-8-20(17)21/h6-15H,4-5H2,1-3H3/b22-14+.
What are the key properties of 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone?
1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone is sourced from PubChem (CID 849603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).