2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C18H20N3+ — CID 23757891

IUPAC2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCn1cc(/C=C/c2cccc[n+]2CCN)c2ccccc21
InChIInChI=1S/C18H20N3/c1-20-14-15(17-7-2-3-8-18(17)20)9-10-16-6-4-5-12-21(16)13-11-19/h2-10,12,14H,11,13,19H2,1H3/q+1
InChIKeyRDOIRXPIBPRPOF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.59
Rot. Bonds4

About 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23757891) has the molecular formula C18H20N3+ and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23757891
Molecular FormulaC18H20N3+
Molecular Weight278.38 g/mol
Exact Mass278.17
IUPAC Name2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCn1cc(/C=C/c2cccc[n+]2CCN)c2ccccc21
InChIInChI=1S/C18H20N3/c1-20-14-15(17-7-2-3-8-18(17)20)9-10-16-6-4-5-12-21(16)13-11-19/h2-10,12,14H,11,13,19H2,1H3/q+1
InChIKeyRDOIRXPIBPRPOF-UHFFFAOYSA-N
XLogP2.59
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23757891) is 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is Cn1cc(/C=C/c2cccc[n+]2CCN)c2ccccc21.
What is the InChIKey of 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is RDOIRXPIBPRPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3/c1-20-14-15(17-7-2-3-8-18(17)20)9-10-16-6-4-5-12-21(16)13-11-19/h2-10,12,14H,11,13,19H2,1H3/q+1.
What are the key properties of 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 278.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23757891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).