5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide

C96H117Br3ClIN10O4S — CID 160608024

IUPAC5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide
SMILESBrc1ccc2[nH]ccc2c1.C=CS(=O)(=O)c1ccccc1.CC[C@H](Cc1c[nH]c2ccc(/C=C/Cc3ccccc3)cc12)N(C)C.CC[C@H](Cc1c[nH]c2ccc(CCCc3ccccc3)cc12)N(C)C.CN1CCCC1C(=O)c1c[nH]c2ccc(Br)cc12.CN1CCCC1OCCl.CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.I
InChIInChI=1S/C23H30N2.C23H28N2.C14H15BrN2O.C14H17BrN2.C8H6BrN.C8H8O2S.C6H12ClNO.HI/c2*1-4-21(25(2)3)16-20-17-24-23-14-13-19(15-22(20)23)12-8-11-18-9-6-5-7-10-18;1-17-6-2-3-13(17)14(18)11-8-16-12-5-4-9(15)7-10(11)12;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14;9-7-1-2-8-6(5-7)3-4-10-8;1-2-11(9,10)8-6-4-3-5-7-8;1-8-4-2-3-6(8)9-5-7;/h5-7,9-10,13-15,17,21,24H,4,8,11-12,16H2,1-3H3;5-10,12-15,17,21,24H,4,11,16H2,1-3H3;4-5,7-8,13,16H,2-3,6H2,1H3;4-5,8-9,12,16H,2-3,6-7H2,1H3;1-5,10H;2-7H,1H2;6H,2-5H2,1H3;1H/b;12-8+;;;;;;/t2*21-;;12-;;;;/m11.1..../s1
InChIKeyGQTSMGAKFWGSCS-FKRZKLBOSA-N
MW1909.19 g/mol
LogP23.71
Rot. Bonds23

About 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide

5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide (PubChem CID 160608024) has the molecular formula C96H117Br3ClIN10O4S and a molecular weight of 1909.19 g/mol. Its IUPAC name is 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide.

Molecular Properties

Compound Name5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide
PubChem CID160608024
Molecular FormulaC96H117Br3ClIN10O4S
Molecular Weight1909.19 g/mol
Exact Mass1904.53
IUPAC Name5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide
SMILESBrc1ccc2[nH]ccc2c1.C=CS(=O)(=O)c1ccccc1.CC[C@H](Cc1c[nH]c2ccc(/C=C/Cc3ccccc3)cc12)N(C)C.CC[C@H](Cc1c[nH]c2ccc(CCCc3ccccc3)cc12)N(C)C.CN1CCCC1C(=O)c1c[nH]c2ccc(Br)cc12.CN1CCCC1OCCl.CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.I
InChIInChI=1S/C23H30N2.C23H28N2.C14H15BrN2O.C14H17BrN2.C8H6BrN.C8H8O2S.C6H12ClNO.HI/c2*1-4-21(25(2)3)16-20-17-24-23-14-13-19(15-22(20)23)12-8-11-18-9-6-5-7-10-18;1-17-6-2-3-13(17)14(18)11-8-16-12-5-4-9(15)7-10(11)12;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14;9-7-1-2-8-6(5-7)3-4-10-8;1-2-11(9,10)8-6-4-3-5-7-8;1-8-4-2-3-6(8)9-5-7;/h5-7,9-10,13-15,17,21,24H,4,8,11-12,16H2,1-3H3;5-10,12-15,17,21,24H,4,11,16H2,1-3H3;4-5,7-8,13,16H,2-3,6H2,1H3;4-5,8-9,12,16H,2-3,6-7H2,1H3;1-5,10H;2-7H,1H2;6H,2-5H2,1H3;1H/b;12-8+;;;;;;/t2*21-;;12-;;;;/m11.1..../s1
InChIKeyGQTSMGAKFWGSCS-FKRZKLBOSA-N
XLogP23.71
TPSA155.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001909.19
LogP ≤ 523.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide?
The IUPAC name of 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide (CID 160608024) is 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide.
What is the SMILES notation for 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide?
The canonical SMILES for 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide is Brc1ccc2[nH]ccc2c1.C=CS(=O)(=O)c1ccccc1.CC[C@H](Cc1c[nH]c2ccc(/C=C/Cc3ccccc3)cc12)N(C)C.CC[C@H](Cc1c[nH]c2ccc(CCCc3ccccc3)cc12)N(C)C.CN1CCCC1C(=O)c1c[nH]c2ccc(Br)cc12.CN1CCCC1OCCl.CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.I.
What is the InChIKey of 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide?
The InChIKey is GQTSMGAKFWGSCS-FKRZKLBOSA-N. The full InChI is InChI=1S/C23H30N2.C23H28N2.C14H15BrN2O.C14H17BrN2.C8H6BrN.C8H8O2S.C6H12ClNO.HI/c2*1-4-21(25(2)3)16-20-17-24-23-14-13-19(15-22(20)23)12-8-11-18-9-6-5-7-10-18;1-17-6-2-3-13(17)14(18)11-8-16-12-5-4-9(15)7-10(11)12;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14;9-7-1-2-8-6(5-7)3-4-10-8;1-2-11(9,10)8-6-4-3-5-7-8;1-8-4-2-3-6(8)9-5-7;/h5-7,9-10,13-15,17,21,24H,4,8,11-12,16H2,1-3H3;5-10,12-15,17,21,24H,4,11,16H2,1-3H3;4-5,7-8,13,16H,2-3,6H2,1H3;4-5,8-9,12,16H,2-3,6-7H2,1H3;1-5,10H;2-7H,1H2;6H,2-5H2,1H3;1H/b;12-8+;;;;;;/t2*21-;;12-;;;;/m11.1..../s1.
What are the key properties of 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide?
5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide has a molecular weight of 1909.19 g/mol, XLogP of 23.71, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone;5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-(chloromethoxy)-1-methylpyrrolidine;(2R)-N,N-dimethyl-1-[5-[(E)-3-phenylprop-1-enyl]-1H-indol-3-yl]butan-2-amine;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene;hydroiodide is sourced from PubChem (CID 160608024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).