ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate

C23H29N3O7S — CID 66911906

IUPACethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
SMILESCCOC(=O)Oc1[nH]c2ccc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2c1C
InChIInChI=1S/C23H29N3O7S/c1-4-31-23(28)33-22-15(2)19-13-18(8-9-20(19)25-22)32-11-10-24-14-21(27)16-6-5-7-17(12-16)26-34(3,29)30/h5-9,12-13,21,24-27H,4,10-11,14H2,1-3H3/t21-/m0/s1
InChIKeyVCXPCBRLEYAEMP-NRFANRHFSA-N
MW491.57 g/mol
LogP3.09
Rot. Bonds11

About ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate

ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate (PubChem CID 66911906) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
PubChem CID66911906
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nameethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
SMILESCCOC(=O)Oc1[nH]c2ccc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2c1C
InChIInChI=1S/C23H29N3O7S/c1-4-31-23(28)33-22-15(2)19-13-18(8-9-20(19)25-22)32-11-10-24-14-21(27)16-6-5-7-17(12-16)26-34(3,29)30/h5-9,12-13,21,24-27H,4,10-11,14H2,1-3H3/t21-/m0/s1
InChIKeyVCXPCBRLEYAEMP-NRFANRHFSA-N
XLogP3.09
TPSA138.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-[2-[[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl]acetate
CID 85337324
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-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 12044239
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
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068
N-[3-[2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]phenyl]methanesulfonamide
CID 15887685

Frequently Asked Questions

What is the IUPAC name of ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate?
The IUPAC name of ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate (CID 66911906) is ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate.
What is the SMILES notation for ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate?
The canonical SMILES for ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate is CCOC(=O)Oc1[nH]c2ccc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2c1C.
What is the InChIKey of ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate?
The InChIKey is VCXPCBRLEYAEMP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-4-31-23(28)33-22-15(2)19-13-18(8-9-20(19)25-22)32-11-10-24-14-21(27)16-6-5-7-17(12-16)26-34(3,29)30/h5-9,12-13,21,24-27H,4,10-11,14H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate?
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate has a molecular weight of 491.57 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate is sourced from PubChem (CID 66911906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).