(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

C17H17BrClNO3S — CID 177386607

IUPAC(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCCO[C@@H]1[C@@H](Br)c2cc(Cl)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17BrClNO3S/c1-3-23-17-16(18)14-10-12(19)6-9-15(14)20(17)24(21,22)13-7-4-11(2)5-8-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1
InChIKeyBEXYJKVANIHMSE-DLBZAZTESA-N
MW430.75 g/mol
LogP4.66
Rot. Bonds4

About (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 177386607) has the molecular formula C17H17BrClNO3S and a molecular weight of 430.75 g/mol. Its IUPAC name is (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID177386607
Molecular FormulaC17H17BrClNO3S
Molecular Weight430.75 g/mol
Exact Mass428.98
IUPAC Name(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCCO[C@@H]1[C@@H](Br)c2cc(Cl)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17BrClNO3S/c1-3-23-17-16(18)14-10-12(19)6-9-15(14)20(17)24(21,22)13-7-4-11(2)5-8-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1
InChIKeyBEXYJKVANIHMSE-DLBZAZTESA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
1-[(3aS,4S,9bR)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 101017858
1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 10554562
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 132554336
(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
CID 44603671
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 178201418
6-chloro-3-ethoxy-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 173212087
ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate
CID 71012271
[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]-trimethylstannane
CID 10551253
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (CID 177386607) is (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is CCO[C@@H]1[C@@H](Br)c2cc(Cl)ccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is BEXYJKVANIHMSE-DLBZAZTESA-N. The full InChI is InChI=1S/C17H17BrClNO3S/c1-3-23-17-16(18)14-10-12(19)6-9-15(14)20(17)24(21,22)13-7-4-11(2)5-8-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 430.75 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 177386607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).