1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one

C54H56Br3ClN6O5S2 — CID 158360464

IUPAC1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one
SMILESBrc1ccc2[nH]ccc2c1.CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)CC1.CN1CCC(=O)CC1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C20H19BrN2O2S.C14H15BrN2.C8H6BrN.C6H5ClO2S.C6H11NO/c1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;9-7-1-2-8-6(5-7)3-4-10-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h2-9,13-14H,10-12H2,1H3;2-4,8-9,16H,5-7H2,1H3;1-5,10H;1-5H;2-5H2,1H3
InChIKeyGTKDQGAEUBYYFG-UHFFFAOYSA-N
MW1208.38 g/mol
LogP12.83
Rot. Bonds5

About 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one

1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one (PubChem CID 158360464) has the molecular formula C54H56Br3ClN6O5S2 and a molecular weight of 1208.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one
PubChem CID158360464
Molecular FormulaC54H56Br3ClN6O5S2
Molecular Weight1208.38 g/mol
Exact Mass1204.10
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one
SMILESBrc1ccc2[nH]ccc2c1.CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)CC1.CN1CCC(=O)CC1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C20H19BrN2O2S.C14H15BrN2.C8H6BrN.C6H5ClO2S.C6H11NO/c1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;9-7-1-2-8-6(5-7)3-4-10-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h2-9,13-14H,10-12H2,1H3;2-4,8-9,16H,5-7H2,1H3;1-5,10H;1-5H;2-5H2,1H3
InChIKeyGTKDQGAEUBYYFG-UHFFFAOYSA-N
XLogP12.83
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.38
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)naphthalene-2-sulfonamide (4c)
CID 122164677
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide
CID 123586745
N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 139039349
(2S)-2-(5-bromo-1-methylindol-3-yl)-N-(4-methylphenyl)sulfonyl-N,2-diphenylacetamide;(2R)-2-(5-bromo-1-methylindol-3-yl)-N-(4-methylphenyl)sulfonyl-N,2-diphenylacetamide
CID 139043635
(E)-N,N'-Bis[2-(5-bromo-1H-indol-3-yl)ethyl]-N,N'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide)
CID 139082273
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)butyl]-4-methylbenzenesulfonamide
CID 168345306
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide;N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyridine-2-carboxamide
CID 69564486
1-(Benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine
CID 91037940
5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;1-[3-[(2R)-2-(dimethylamino)butyl]-5-[(E)-3-phenylprop-1-enyl]indol-1-yl]ethanone;1-[3-[(2R)-2-(dimethylamino)butyl]-5-(3-phenylpropyl)indol-1-yl]ethanone;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene
CID 157057394
2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide
CID 157221325
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 157629482
1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine;1-(benzenesulfonyl)-5-naphthalen-2-yl-3-propylindole;2-(5-bromo-1H-indol-3-yl)ethanamine;2-(5-naphthalen-2-yl-2,3-dihydro-1H-indol-3-yl)ethanamine;5-naphthalen-2-yl-3-propyl-1H-indole
CID 157815270

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one (CID 158360464) is 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one is Brc1ccc2[nH]ccc2c1.CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)CC1.CN1CCC(=O)CC1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one?
The InChIKey is GTKDQGAEUBYYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S.C14H15BrN2.C8H6BrN.C6H5ClO2S.C6H11NO/c1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;9-7-1-2-8-6(5-7)3-4-10-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h2-9,13-14H,10-12H2,1H3;2-4,8-9,16H,5-7H2,1H3;1-5,10H;1-5H;2-5H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one?
1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one has a molecular weight of 1208.38 g/mol, XLogP of 12.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;benzenesulfonyl chloride;5-bromo-1H-indole;5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-methylpiperidin-4-one is sourced from PubChem (CID 158360464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).