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

C23H24ClN3O6 — CID 44655398

IUPAC(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate
SMILESCN1CCc2c(n(CC(O)C[NH2+]c3ccc(Cl)cc3)c3ccccc23)C1=O.O=C([O-])C(=O)O
InChIInChI=1S/C21H22ClN3O2.C2H2O4/c1-24-11-10-18-17-4-2-3-5-19(17)25(20(18)21(24)27)13-16(26)12-23-15-8-6-14(22)7-9-15;3-1(4)2(5)6/h2-9,16,23,26H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJPNUFYUVMAKYCY-UHFFFAOYSA-N
MW473.91 g/mol
LogP-0.00
Rot. Bonds5

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

(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 44655398) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID44655398
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate
SMILESCN1CCc2c(n(CC(O)C[NH2+]c3ccc(Cl)cc3)c3ccccc23)C1=O.O=C([O-])C(=O)O
InChIInChI=1S/C21H22ClN3O2.C2H2O4/c1-24-11-10-18-17-4-2-3-5-19(17)25(20(18)21(24)27)13-16(26)12-23-15-8-6-14(22)7-9-15;3-1(4)2(5)6/h2-9,16,23,26H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJPNUFYUVMAKYCY-UHFFFAOYSA-N
XLogP-0.00
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 7069542
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
9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3914390
bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 4223514
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
2-cyclopentyl-N-methyl-2-[4-[(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)methyl]phenyl]acetamide
CID 20662692
[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-methylazanium
CID 2138697
(2S)-2-[[(2S)-3-carbazol-9-yl-2-hydroxypropyl]azaniumyl]butanedioate
CID 2146009

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of (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) is (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate is CN1CCc2c(n(CC(O)C[NH2+]c3ccc(Cl)cc3)c3ccccc23)C1=O.O=C([O-])C(=O)O.
What is the InChIKey of (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is JPNUFYUVMAKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2.C2H2O4/c1-24-11-10-18-17-4-2-3-5-19(17)25(20(18)21(24)27)13-16(26)12-23-15-8-6-14(22)7-9-15;3-1(4)2(5)6/h2-9,16,23,26H,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate?
(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 473.91 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44655398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).