1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole

C17H18BrNO4S — CID 112846336

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCc3cccc(C)c32)cc1OC
InChIInChI=1S/C17H18BrNO4S/c1-11-5-4-6-12-7-8-19(17(11)12)24(20,21)16-10-15(23-3)14(22-2)9-13(16)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyYJAJNSPPGPPAMN-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.53
Rot. Bonds4

About 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole

1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole (PubChem CID 112846336) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole
PubChem CID112846336
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCc3cccc(C)c32)cc1OC
InChIInChI=1S/C17H18BrNO4S/c1-11-5-4-6-12-7-8-19(17(11)12)24(20,21)16-10-15(23-3)14(22-2)9-13(16)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyYJAJNSPPGPPAMN-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole (CID 112846336) is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole is COc1cc(Br)c(S(=O)(=O)N2CCc3cccc(C)c32)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole?
The InChIKey is YJAJNSPPGPPAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-11-5-4-6-12-7-8-19(17(11)12)24(20,21)16-10-15(23-3)14(22-2)9-13(16)18/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole?
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole has a molecular weight of 412.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole is sourced from PubChem (CID 112846336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).