ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate

C24H30FN3O6S — CID 10279037

IUPACethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)[nH]c2cc(OCCNC[C@H](O)c3ccc(F)c(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C24H30FN3O6S/c1-4-33-24(30)13-19-15(2)27-21-12-17(6-7-18(19)21)34-10-9-26-14-23(29)16-5-8-20(25)22(11-16)28-35(3,31)32/h5-8,11-12,23,26-29H,4,9-10,13-14H2,1-3H3/t23-/m0/s1
InChIKeyYYZASNBRKDQECM-QHCPKHFHSA-N
MW507.58 g/mol
LogP2.79
Rot. Bonds12

About ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate

ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate (PubChem CID 10279037) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
PubChem CID10279037
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Nameethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)[nH]c2cc(OCCNC[C@H](O)c3ccc(F)c(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C24H30FN3O6S/c1-4-33-24(30)13-19-15(2)27-21-12-17(6-7-18(19)21)34-10-9-26-14-23(29)16-5-8-20(25)22(11-16)28-35(3,31)32/h5-8,11-12,23,26-29H,4,9-10,13-14H2,1-3H3/t23-/m0/s1
InChIKeyYYZASNBRKDQECM-QHCPKHFHSA-N
XLogP2.79
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111254
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)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034972
N-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036087
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050
N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034319
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141413
N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate (CID 10279037) is ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate is CCOC(=O)Cc1c(C)[nH]c2cc(OCCNC[C@H](O)c3ccc(F)c(NS(C)(=O)=O)c3)ccc12.
What is the InChIKey of ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate?
The InChIKey is YYZASNBRKDQECM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-4-33-24(30)13-19-15(2)27-21-12-17(6-7-18(19)21)34-10-9-26-14-23(29)16-5-8-20(25)22(11-16)28-35(3,31)32/h5-8,11-12,23,26-29H,4,9-10,13-14H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate?
ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate has a molecular weight of 507.58 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate is sourced from PubChem (CID 10279037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).