methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate

C24H28FN3O6S — CID 122698086

IUPACmethyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate
SMILESCOC(=O)NCCOc1cc2c(CCNC(C)=O)c(C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C24H28FN3O6S/c1-15-5-7-18(8-6-15)35(31,32)28-16(2)19(9-10-26-17(3)29)20-13-23(21(25)14-22(20)28)34-12-11-27-24(30)33-4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFCBLRAKPWYLICT-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.05
Rot. Bonds9

About methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate

methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate (PubChem CID 122698086) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate
PubChem CID122698086
Molecular FormulaC24H28FN3O6S
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Namemethyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate
SMILESCOC(=O)NCCOc1cc2c(CCNC(C)=O)c(C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C24H28FN3O6S/c1-15-5-7-18(8-6-15)35(31,32)28-16(2)19(9-10-26-17(3)29)20-13-23(21(25)14-22(20)28)34-12-11-27-24(30)33-4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFCBLRAKPWYLICT-UHFFFAOYSA-N
XLogP3.05
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[2-(3-methylpyrazol-1-yl)ethoxy]indol-3-yl]ethyl]acetamide
CID 122697934
5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one
CID 161490684
N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide
CID 122684778
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
CID 10274190
methyl N-[2-(2,4,5-trimethylphenoxy)ethyl]carbamate
CID 113101254
6-chloro-3-ethoxy-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 173212087
2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 143414501

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate?
The IUPAC name of methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate (CID 122698086) is methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate is COC(=O)NCCOc1cc2c(CCNC(C)=O)c(C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1F.
What is the InChIKey of methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate?
The InChIKey is FCBLRAKPWYLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-15-5-7-18(8-6-15)35(31,32)28-16(2)19(9-10-26-17(3)29)20-13-23(21(25)14-22(20)28)34-12-11-27-24(30)33-4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate?
methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate has a molecular weight of 505.57 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate is sourced from PubChem (CID 122698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).