benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride

C46H56BrCl2N7O2S — CID 157491587

About benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride

benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride (PubChem CID 157491587) has the molecular formula C46H56BrCl2N7O2S and a molecular weight of 921.88 g/mol. Its IUPAC name is benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride.

Molecular Properties

• Compound Name: benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride
• PubChem CID: 157491587
• Molecular Formula: C46H56BrCl2N7O2S
• Molecular Weight: 921.88 g/mol
• Exact Mass: 919.28
• IUPAC Name: benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride
• SMILES: Br.CN1CCC[C@H]1Cc1c[nH]c2ccc(N)cc12.Cl.Cl.[H]/N=C(/Cc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1)c1ccco1.[H]/N=C(\SCc1ccccc1)c1ccco1
• InChI: InChI=1S/C20H23N3O.C14H19N3.C12H11NOS.BrH.2ClH/c1-23-8-2-4-16(23)12-15-13-22-19-7-6-14(10-17(15)19)11-18(21)20-5-3-9-24-20;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;;;/h3,5-7,9-10,13,16,21-22H,2,4,8,11-12H2,1H3;4-5,8-9,12,16H,2-3,6-7,15H2,1H3;1-8,13H,9H2;3*1H/b21-18-;;13-12-;;;/t16-;12-;;;;/m00..../s1
• InChIKey: DFVDBLIZTSHYJU-KTYYKPQUSA-N
• XLogP: 11.35
• TPSA: 138.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.88
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride?

The IUPAC name of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride (CID 157491587) is benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride.

What is the SMILES notation for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride?

The canonical SMILES for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride is Br.CN1CCC[C@H]1Cc1c[nH]c2ccc(N)cc12.Cl.Cl.[H]/N=C(/Cc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1)c1ccco1.[H]/N=C(\SCc1ccccc1)c1ccco1.

What is the InChIKey of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride?

The InChIKey is DFVDBLIZTSHYJU-KTYYKPQUSA-N. The full InChI is InChI=1S/C20H23N3O.C14H19N3.C12H11NOS.BrH.2ClH/c1-23-8-2-4-16(23)12-15-13-22-19-7-6-14(10-17(15)19)11-18(21)20-5-3-9-24-20;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;;;/h3,5-7,9-10,13,16,21-22H,2,4,8,11-12H2,1H3;4-5,8-9,12,16H,2-3,6-7,15H2,1H3;1-8,13H,9H2;3*1H/b21-18-;;13-12-;;;/t16-;12-;;;;/m00..../s1.

What are the key properties of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride?

benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride has a molecular weight of 921.88 g/mol, XLogP of 11.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride is sourced from PubChem (CID 157491587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).