1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine

C43H38BrN3O4S2 — CID 91037940

IUPAC1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine
SMILESCCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C26H22N2O2S.C17H16BrNO2S/c27-15-14-23-18-28(31(29,30)24-8-2-1-3-9-24)26-13-12-22(17-25(23)26)21-11-10-19-6-4-5-7-20(19)16-21;1-2-6-13-12-19(17-10-9-14(18)11-16(13)17)22(20,21)15-7-4-3-5-8-15/h1-13,16-18H,14-15,27H2;3-5,7-12H,2,6H2,1H3
InChIKeyAZKHICLDZQNIQL-UHFFFAOYSA-N
MW804.83 g/mol
LogP9.79
Rot. Bonds9

About 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine

1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine (PubChem CID 91037940) has the molecular formula C43H38BrN3O4S2 and a molecular weight of 804.83 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine
PubChem CID91037940
Molecular FormulaC43H38BrN3O4S2
Molecular Weight804.83 g/mol
Exact Mass803.15
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine
SMILESCCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C26H22N2O2S.C17H16BrNO2S/c27-15-14-23-18-28(31(29,30)24-8-2-1-3-9-24)26-13-12-22(17-25(23)26)21-11-10-19-6-4-5-7-20(19)16-21;1-2-6-13-12-19(17-10-9-14(18)11-16(13)17)22(20,21)15-7-4-3-5-8-15/h1-13,16-18H,14-15,27H2;3-5,7-12H,2,6H2,1H3
InChIKeyAZKHICLDZQNIQL-UHFFFAOYSA-N
XLogP9.79
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.83
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-Bromo-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 44388944
3-[3-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15646684
N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)naphthalene-2-sulfonamide (4c)
CID 122164677
5-Bromo-3-[[5-bromo-1-(4-fluorophenyl)sulfonylindol-3-yl]-(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylindole
CID 73353818
1-(benzenesulfonyl)-5-bromo-N-[[4-(4-fluorophenyl)-3-methylphenyl]methyl]indole-2-sulfonamide
CID 68293807
N-[3-(5-bromo-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide;N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide;methane
CID 157958224
6-Bromo-1-[1-(1-fluorocarbazol-9-yl)naphthalen-2-yl]-9-(4-methylphenyl)sulfonylcarbazole
CID 172102601
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-benzenesulfonyl-4-bromo-3-methylbenz[f]indole
CID 129817925
N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 139039349
2-Bromo-N-[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]-4-methylaniline
CID 139065703
(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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine (CID 91037940) is 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine is CCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine?
The InChIKey is AZKHICLDZQNIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S.C17H16BrNO2S/c27-15-14-23-18-28(31(29,30)24-8-2-1-3-9-24)26-13-12-22(17-25(23)26)21-11-10-19-6-4-5-7-20(19)16-21;1-2-6-13-12-19(17-10-9-14(18)11-16(13)17)22(20,21)15-7-4-3-5-8-15/h1-13,16-18H,14-15,27H2;3-5,7-12H,2,6H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine?
1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine has a molecular weight of 804.83 g/mol, XLogP of 9.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-propylindole;2-[1-(benzenesulfonyl)-5-naphthalen-2-ylindol-3-yl]ethanamine is sourced from PubChem (CID 91037940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).