8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole

C21H21BrN2O2S — CID 66603307

IUPAC8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN2CCCC2C3)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-4-7-17(8-5-14)27(25,26)24-20-11-15(22)6-9-18(20)19-13-23-10-2-3-16(23)12-21(19)24/h4-9,11,16H,2-3,10,12-13H2,1H3
InChIKeyUVIIPSOJHZMZND-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.47
Rot. Bonds2

About 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole

8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole (PubChem CID 66603307) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole.

Molecular Properties

Compound Name8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
PubChem CID66603307
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN2CCCC2C3)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-4-7-17(8-5-14)27(25,26)24-20-11-15(22)6-9-18(20)19-13-23-10-2-3-16(23)12-21(19)24/h4-9,11,16H,2-3,10,12-13H2,1H3
InChIKeyUVIIPSOJHZMZND-UHFFFAOYSA-N
XLogP4.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole with MolForge

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Related Compounds

tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 86649548
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole
CID 175472341
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 155299293
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 171525012
7-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 146270808
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465
2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole
CID 122385808

Frequently Asked Questions

What is the IUPAC name of 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The IUPAC name of 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole (CID 66603307) is 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole.
What is the SMILES notation for 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The canonical SMILES for 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole is Cc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN2CCCC2C3)cc1.
What is the InChIKey of 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The InChIKey is UVIIPSOJHZMZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-14-4-7-17(8-5-14)27(25,26)24-20-11-15(22)6-9-18(20)19-13-23-10-2-3-16(23)12-21(19)24/h4-9,11,16H,2-3,10,12-13H2,1H3.
What are the key properties of 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole has a molecular weight of 445.38 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole is sourced from PubChem (CID 66603307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).