9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one

C20H27N3O3 — CID 1085881

IUPAC9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
SMILESCN1CCc2c(n(C[C@@H](O)CNC[C@H]3CCCO3)c3ccccc23)C1=O
InChIInChI=1S/C20H27N3O3/c1-22-9-8-17-16-6-2-3-7-18(16)23(19(17)20(22)25)13-14(24)11-21-12-15-5-4-10-26-15/h2-3,6-7,14-15,21,24H,4-5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyQFXPZVNWRKDXDF-LSDHHAIUSA-N
MW357.45 g/mol
LogP1.40
Rot. Bonds6

About 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one

9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one (PubChem CID 1085881) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
PubChem CID1085881
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
SMILESCN1CCc2c(n(C[C@@H](O)CNC[C@H]3CCCO3)c3ccccc23)C1=O
InChIInChI=1S/C20H27N3O3/c1-22-9-8-17-16-6-2-3-7-18(16)23(19(17)20(22)25)13-14(24)11-21-12-15-5-4-10-26-15/h2-3,6-7,14-15,21,24H,4-5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyQFXPZVNWRKDXDF-LSDHHAIUSA-N
XLogP1.40
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
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-(oxolan-2-ylmethylamino)propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3737826
(2S)-1-carbazol-9-yl-3-[[(2R)-oxolan-2-yl]methylamino]propan-2-ol
CID 782148
cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 7069542
1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 2939173
9-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713048
1-(3,6-dichlorocarbazol-9-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 3129553
9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3914390
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol
CID 991224
9-[(2R)-3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 40927037
(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
(2S)-1-(5,7-dimethyl-2,3-diphenylindol-1-yl)-3-[[(2R)-oxolan-2-yl]methylamino]propan-2-ol
CID 41141115
2-cyclopentyl-N-methyl-2-[4-[(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)methyl]phenyl]acetamide
CID 20662692

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The IUPAC name of 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one (CID 1085881) is 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one is CN1CCc2c(n(C[C@@H](O)CNC[C@H]3CCCO3)c3ccccc23)C1=O.
What is the InChIKey of 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The InChIKey is QFXPZVNWRKDXDF-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-22-9-8-17-16-6-2-3-7-18(16)23(19(17)20(22)25)13-14(24)11-21-12-15-5-4-10-26-15/h2-3,6-7,14-15,21,24H,4-5,8-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one has a molecular weight of 357.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 1085881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).