bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium

C19H28N3O4+ — CID 4223514

IUPACbis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
SMILESCN1CCc2c(n(CC(O)C[NH+](CCO)CCO)c3ccccc23)C1=O
InChIInChI=1S/C19H27N3O4/c1-20-7-6-16-15-4-2-3-5-17(15)22(18(16)19(20)26)13-14(25)12-21(8-10-23)9-11-24/h2-5,14,23-25H,6-13H2,1H3/p+1
InChIKeyMYFCPDLICZLDEE-UHFFFAOYSA-O
MW362.45 g/mol
LogP-1.50
Rot. Bonds8

About bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium

bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium (PubChem CID 4223514) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
PubChem CID4223514
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Namebis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
SMILESCN1CCc2c(n(CC(O)C[NH+](CCO)CCO)c3ccccc23)C1=O
InChIInChI=1S/C19H27N3O4/c1-20-7-6-16-15-4-2-3-5-17(15)22(18(16)19(20)26)13-14(25)12-21(8-10-23)9-11-24/h2-5,14,23-25H,6-13H2,1H3/p+1
InChIKeyMYFCPDLICZLDEE-UHFFFAOYSA-O
XLogP-1.50
TPSA90.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3914390
9-(2-hydroxy-3-piperidin-1-ylpropyl)-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3154656
9-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713053
9-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713048
cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 7069542
9-[(2R)-3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 40927037
9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 1085881
9-[2-hydroxy-3-(oxolan-2-ylmethylamino)propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3737826
(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate
CID 44655398
2-cyclopentyl-N-methyl-2-[4-[(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)methyl]phenyl]acetamide
CID 20662692
[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-dimethylazanium
CID 6577414
1-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 39984194

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium (CID 4223514) is bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium is CN1CCc2c(n(CC(O)C[NH+](CCO)CCO)c3ccccc23)C1=O.
What is the InChIKey of bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The InChIKey is MYFCPDLICZLDEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-20-7-6-16-15-4-2-3-5-17(15)22(18(16)19(20)26)13-14(25)12-21(8-10-23)9-11-24/h2-5,14,23-25H,6-13H2,1H3/p+1.
What are the key properties of bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium has a molecular weight of 362.45 g/mol, XLogP of -1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium is sourced from PubChem (CID 4223514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).