tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate

C24H27BrN2O4S — CID 86649548

IUPACtert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN(C(=O)OC(C)(C)C)CCC3)cc1
InChIInChI=1S/C24H27BrN2O4S/c1-16-7-10-18(11-8-16)32(29,30)27-21-6-5-13-26(23(28)31-24(2,3)4)15-20(21)19-12-9-17(25)14-22(19)27/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeySRWXFYXRGQCSJK-UHFFFAOYSA-N
MW519.46 g/mol
LogP5.63
Rot. Bonds2

About tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate

tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate (PubChem CID 86649548) has the molecular formula C24H27BrN2O4S and a molecular weight of 519.46 g/mol. Its IUPAC name is tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
PubChem CID86649548
Molecular FormulaC24H27BrN2O4S
Molecular Weight519.46 g/mol
Exact Mass518.09
IUPAC Nametert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN(C(=O)OC(C)(C)C)CCC3)cc1
InChIInChI=1S/C24H27BrN2O4S/c1-16-7-10-18(11-8-16)32(29,30)27-21-6-5-13-26(23(28)31-24(2,3)4)15-20(21)19-12-9-17(25)14-22(19)27/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeySRWXFYXRGQCSJK-UHFFFAOYSA-N
XLogP5.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 90292401
8-bromo-10-(4-methylphenyl)sulfonyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
CID 66603307
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate
CID 138979315
1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride
CID 123192705
tert-butyl 6-methyl-8-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-1-yl]-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 70805297
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175386857
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
CID 86721581
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate (CID 86649548) is tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate is Cc1ccc(S(=O)(=O)n2c3c(c4ccc(Br)cc42)CN(C(=O)OC(C)(C)C)CCC3)cc1.
What is the InChIKey of tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate?
The InChIKey is SRWXFYXRGQCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4S/c1-16-7-10-18(11-8-16)32(29,30)27-21-6-5-13-26(23(28)31-24(2,3)4)15-20(21)19-12-9-17(25)14-22(19)27/h7-12,14H,5-6,13,15H2,1-4H3.
What are the key properties of tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate?
tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate has a molecular weight of 519.46 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 86649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).