N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide

C21H32N4O4S2 — CID 21283650

IUPACN-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN(C1CCN2CCc3c([nH]c4ccccc34)C2C1)S(=O)(=O)CC
InChIInChI=1S/C21H32N4O4S2/c1-3-30(26,27)22-11-14-25(31(28,29)4-2)16-9-12-24-13-10-18-17-7-5-6-8-19(17)23-21(18)20(24)15-16/h5-8,16,20,22-23H,3-4,9-15H2,1-2H3
InChIKeyBKVQEOULGNEUJJ-UHFFFAOYSA-N
MW468.65 g/mol
LogP1.82
Rot. Bonds8

About N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide

N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide (PubChem CID 21283650) has the molecular formula C21H32N4O4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
PubChem CID21283650
Molecular FormulaC21H32N4O4S2
Molecular Weight468.65 g/mol
Exact Mass468.19
IUPAC NameN-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN(C1CCN2CCc3c([nH]c4ccccc34)C2C1)S(=O)(=O)CC
InChIInChI=1S/C21H32N4O4S2/c1-3-30(26,27)22-11-14-25(31(28,29)4-2)16-9-12-24-13-10-18-17-7-5-6-8-19(17)23-21(18)20(24)15-16/h5-8,16,20,22-23H,3-4,9-15H2,1-2H3
InChIKeyBKVQEOULGNEUJJ-UHFFFAOYSA-N
XLogP1.82
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 51.82
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

N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
CID 54046403
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
CID 90675258
(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 90675248
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide (CID 21283650) is N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCN(C1CCN2CCc3c([nH]c4ccccc34)C2C1)S(=O)(=O)CC.
What is the InChIKey of N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide?
The InChIKey is BKVQEOULGNEUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S2/c1-3-30(26,27)22-11-14-25(31(28,29)4-2)16-9-12-24-13-10-18-17-7-5-6-8-19(17)23-21(18)20(24)15-16/h5-8,16,20,22-23H,3-4,9-15H2,1-2H3.
What are the key properties of N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide?
N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide has a molecular weight of 468.65 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 21283650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).