methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride

C20H20ClN3O2 — CID 90682293

IUPACmethyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C20H19N3O2.ClH/c1-12-15-11-23(10-8-21)9-7-13(15)18(20(24)25-2)19-17(12)14-5-3-4-6-16(14)22-19;/h3-7,9,11H,8,10,21H2,1-2H3;1H
InChIKeyAPOQOYWTORVRHK-UHFFFAOYSA-N
MW369.85 g/mol
LogP-0.18
Rot. Bonds3

About methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride

methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (PubChem CID 90682293) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
PubChem CID90682293
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Namemethyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
SMILESCOC(=O)c1c2cc[n+](CCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C20H19N3O2.ClH/c1-12-15-11-23(10-8-21)9-7-13(15)18(20(24)25-2)19-17(12)14-5-3-4-6-16(14)22-19;/h3-7,9,11H,8,10,21H2,1-2H3;1H
InChIKeyAPOQOYWTORVRHK-UHFFFAOYSA-N
XLogP-0.18
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The IUPAC name of methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride (CID 90682293) is methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride.
What is the SMILES notation for methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The canonical SMILES for methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is COC(=O)c1c2cc[n+](CCN)cc2c(C)c2c1[nH]c1ccccc12.[Cl-].
What is the InChIKey of methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
The InChIKey is APOQOYWTORVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.ClH/c1-12-15-11-23(10-8-21)9-7-13(15)18(20(24)25-2)19-17(12)14-5-3-4-6-16(14)22-19;/h3-7,9,11H,8,10,21H2,1-2H3;1H.
What are the key properties of methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride?
methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride has a molecular weight of 369.85 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethyl)-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride is sourced from PubChem (CID 90682293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).