4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium

C19H23N3O+2 — CID 4065680

IUPAC4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
SMILESCc1[nH]c2ccccc2c1C(c1cc[nH+]cc1)[NH+]1CCOCC1
InChIInChI=1S/C19H21N3O/c1-14-18(16-4-2-3-5-17(16)21-14)19(15-6-8-20-9-7-15)22-10-12-23-13-11-22/h2-9,19,21H,10-13H2,1H3/p+2
InChIKeyOTZHIQOGDANTHW-UHFFFAOYSA-P
MW309.41 g/mol
LogP1.29
Rot. Bonds3

About 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium

4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium (PubChem CID 4065680) has the molecular formula C19H23N3O+2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
PubChem CID4065680
Molecular FormulaC19H23N3O+2
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium
SMILESCc1[nH]c2ccccc2c1C(c1cc[nH+]cc1)[NH+]1CCOCC1
InChIInChI=1S/C19H21N3O/c1-14-18(16-4-2-3-5-17(16)21-14)19(15-6-8-20-9-7-15)22-10-12-23-13-11-22/h2-9,19,21H,10-13H2,1H3/p+2
InChIKeyOTZHIQOGDANTHW-UHFFFAOYSA-P
XLogP1.29
TPSA43.60 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium?
The IUPAC name of 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium (CID 4065680) is 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium.
What is the SMILES notation for 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium?
The canonical SMILES for 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium is Cc1[nH]c2ccccc2c1C(c1cc[nH+]cc1)[NH+]1CCOCC1.
What is the InChIKey of 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium?
The InChIKey is OTZHIQOGDANTHW-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21N3O/c1-14-18(16-4-2-3-5-17(16)21-14)19(15-6-8-20-9-7-15)22-10-12-23-13-11-22/h2-9,19,21H,10-13H2,1H3/p+2.
What are the key properties of 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium?
4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium has a molecular weight of 309.41 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1H-indol-3-yl)-pyridin-1-ium-4-ylmethyl]morpholin-4-ium is sourced from PubChem (CID 4065680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).