(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one

C16H15N2O+ — CID 14297753

IUPAC(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one
SMILESCN1/C(=C/c2cc[n+](C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H15N2O/c1-17-9-7-12(8-10-17)11-15-16(19)13-5-3-4-6-14(13)18(15)2/h3-11H,1-2H3/q+1
InChIKeyKSVSFIFDLWKJBR-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.18
Rot. Bonds1

About (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one

(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one (PubChem CID 14297753) has the molecular formula C16H15N2O+ and a molecular weight of 251.31 g/mol. Its IUPAC name is (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one
PubChem CID14297753
Molecular FormulaC16H15N2O+
Molecular Weight251.31 g/mol
Exact Mass251.12
IUPAC Name(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one
SMILESCN1/C(=C/c2cc[n+](C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H15N2O/c1-17-9-7-12(8-10-17)11-15-16(19)13-5-3-4-6-14(13)18(15)2/h3-11H,1-2H3/q+1
InChIKeyKSVSFIFDLWKJBR-UHFFFAOYSA-N
XLogP2.18
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one?
The IUPAC name of (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one (CID 14297753) is (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one?
The canonical SMILES for (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one is CN1/C(=C/c2cc[n+](C)cc2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one?
The InChIKey is KSVSFIFDLWKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O/c1-17-9-7-12(8-10-17)11-15-16(19)13-5-3-4-6-14(13)18(15)2/h3-11H,1-2H3/q+1.
What are the key properties of (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one?
(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one has a molecular weight of 251.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one is sourced from PubChem (CID 14297753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).