N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C22H30N4O4S — CID 10204024

IUPACN-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCc1[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc2c1CCN
InChIInChI=1S/C22H30N4O4S/c1-15-19(8-9-23)20-7-6-18(13-21(20)25-15)30-11-10-24-14-22(27)16-4-3-5-17(12-16)26-31(2,28)29/h3-7,12-13,22,24-27H,8-11,14,23H2,1-2H3/t22-/m0/s1
InChIKeyQJCDTDACTRICAO-QFIPXVFZSA-N
MW446.57 g/mol
LogP2.05
Rot. Bonds11

About N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 10204024) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID10204024
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCc1[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc2c1CCN
InChIInChI=1S/C22H30N4O4S/c1-15-19(8-9-23)20-7-6-18(13-21(20)25-15)30-11-10-24-14-22(27)16-4-3-5-17(12-16)26-31(2,28)29/h3-7,12-13,22,24-27H,8-11,14,23H2,1-2H3/t22-/m0/s1
InChIKeyQJCDTDACTRICAO-QFIPXVFZSA-N
XLogP2.05
TPSA129.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
ethyl 2-[6-[2-[[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl]acetate
CID 85337324
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141413
N-[3-[1-hydroxy-2-[2-[(6-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 18380520
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382
N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 70035004
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 12044239
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068
ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
CID 10279037

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 10204024) is N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is Cc1[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc2c1CCN.
What is the InChIKey of N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is QJCDTDACTRICAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15-19(8-9-23)20-7-6-18(13-21(20)25-15)30-11-10-24-14-22(27)16-4-3-5-17(12-16)26-31(2,28)29/h3-7,12-13,22,24-27H,8-11,14,23H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 2.05, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10204024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).