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

C20H28N3O2+ — CID 7069542

IUPACcyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
SMILESCN1CCc2c(n(C[C@@H](O)C[NH2+]C3CCCC3)c3ccccc23)C1=O
InChIInChI=1S/C20H27N3O2/c1-22-11-10-17-16-8-4-5-9-18(16)23(19(17)20(22)25)13-15(24)12-21-14-6-2-3-7-14/h4-5,8-9,14-15,21,24H,2-3,6-7,10-13H2,1H3/p+1/t15-/m0/s1
InChIKeyUCPUYOMUIKVFJV-HNNXBMFYSA-O
MW342.46 g/mol
LogP1.14
Rot. Bonds5

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

cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium (PubChem CID 7069542) has the molecular formula C20H28N3O2+ and a molecular weight of 342.46 g/mol. Its IUPAC name is cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium.

Molecular Properties

Compound Namecyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
PubChem CID7069542
Molecular FormulaC20H28N3O2+
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Namecyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
SMILESCN1CCc2c(n(C[C@@H](O)C[NH2+]C3CCCC3)c3ccccc23)C1=O
InChIInChI=1S/C20H27N3O2/c1-22-11-10-17-16-8-4-5-9-18(16)23(19(17)20(22)25)13-15(24)12-21-14-6-2-3-7-14/h4-5,8-9,14-15,21,24H,2-3,6-7,10-13H2,1H3/p+1/t15-/m0/s1
InChIKeyUCPUYOMUIKVFJV-HNNXBMFYSA-O
XLogP1.14
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[[(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
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-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713048
9-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713053
bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 4223514
(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
9-[(2R)-3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 40927037
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
1-[1-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]piperidin-3-yl]ethanone
CID 167696224

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The IUPAC name of cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium (CID 7069542) is cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium.
What is the SMILES notation for cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The canonical SMILES for cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium is CN1CCc2c(n(C[C@@H](O)C[NH2+]C3CCCC3)c3ccccc23)C1=O.
What is the InChIKey of cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
The InChIKey is UCPUYOMUIKVFJV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H27N3O2/c1-22-11-10-17-16-8-4-5-9-18(16)23(19(17)20(22)25)13-15(24)12-21-14-6-2-3-7-14/h4-5,8-9,14-15,21,24H,2-3,6-7,10-13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium?
cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium has a molecular weight of 342.46 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium is sourced from PubChem (CID 7069542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).