1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone

C18H16N2O — CID 23476824

IUPAC1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/c2cn(C)c3ccccc23)c1
InChIInChI=1S/C18H16N2O/c1-13(21)14-6-5-7-16(10-14)19-11-15-12-20(2)18-9-4-3-8-17(15)18/h3-12H,1-2H3/b19-11+
InChIKeyLWHRSDSPNFDLCC-YBFXNURJSA-N
MW276.34 g/mol
LogP4.13
Rot. Bonds3

About 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone

1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone (PubChem CID 23476824) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
PubChem CID23476824
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/c2cn(C)c3ccccc23)c1
InChIInChI=1S/C18H16N2O/c1-13(21)14-6-5-7-16(10-14)19-11-15-12-20(2)18-9-4-3-8-17(15)18/h3-12H,1-2H3/b19-11+
InChIKeyLWHRSDSPNFDLCC-YBFXNURJSA-N
XLogP4.13
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone (CID 23476824) is 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone is CC(=O)c1cccc(/N=C/c2cn(C)c3ccccc23)c1.
What is the InChIKey of 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone?
The InChIKey is LWHRSDSPNFDLCC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13(21)14-6-5-7-16(10-14)19-11-15-12-20(2)18-9-4-3-8-17(15)18/h3-12H,1-2H3/b19-11+.
What are the key properties of 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone?
1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone is sourced from PubChem (CID 23476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).