bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride

C127H134Cl2F9N25O12 — CID 159538886

About bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride

bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride (PubChem CID 159538886) has the molecular formula C127H134Cl2F9N25O12 and a molecular weight of 2444.52 g/mol. Its IUPAC name is bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
• PubChem CID: 159538886
• Molecular Formula: C127H134Cl2F9N25O12
• Molecular Weight: 2444.52 g/mol
• Exact Mass: 2441.99
• IUPAC Name: bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC(N)C4)cc(OC)c3n2C)cc2ccccc21.COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.COc1cc(C(=O)N2CC[C@H](O)[C@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.Cl.Cl.Cn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCC(N)C3)ccc21
• InChI: InChI=1S/C28H27N5O.3C25H26F3N5O3.C24H27N5O2.2ClH/c1-31-25-12-11-21(28(34)32-14-13-22(29)18-32)15-23(25)30-27(31)26-16-20-9-5-6-10-24(20)33(26)17-19-7-3-2-4-8-19;3*1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28;1-4-29-19-8-6-5-7-15(19)12-20(29)23-26-18-11-16(13-21(31-3)22(18)27(23)2)24(30)28-10-9-17(25)14-28;;/h2-12,15-16,22H,13-14,17-18,29H2,1H3;3*3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3;5-8,11-13,17H,4,9-10,14,25H2,1-3H3;2*1H/t;3*16-,20+;;;/m.100.../s1
• InChIKey: YTYQVLFSOCDNIG-YDWWLEOOSA-N
• XLogP: 18.56
• TPSA: 443.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.52
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?

The IUPAC name of bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride (CID 159538886) is bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride.

What is the SMILES notation for bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?

The canonical SMILES for bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride is CCn1c(-c2nc3cc(C(=O)N4CCC(N)C4)cc(OC)c3n2C)cc2ccccc21.COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.COc1cc(C(=O)N2CC[C@H](O)[C@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.Cl.Cl.Cn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCC(N)C3)ccc21.

What is the InChIKey of bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?

The InChIKey is YTYQVLFSOCDNIG-YDWWLEOOSA-N. The full InChI is InChI=1S/C28H27N5O.3C25H26F3N5O3.C24H27N5O2.2ClH/c1-31-25-12-11-21(28(34)32-14-13-22(29)18-32)15-23(25)30-27(31)26-16-20-9-5-6-10-24(20)33(26)17-19-7-3-2-4-8-19;3*1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28;1-4-29-19-8-6-5-7-15(19)12-20(29)23-26-18-11-16(13-21(31-3)22(18)27(23)2)24(30)28-10-9-17(25)14-28;;/h2-12,15-16,22H,13-14,17-18,29H2,1H3;3*3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3;5-8,11-13,17H,4,9-10,14,25H2,1-3H3;2*1H/t;3*16-,20+;;;/m.100.../s1.

What are the key properties of bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?

bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride has a molecular weight of 2444.52 g/mol, XLogP of 18.56, 20 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone);[(3R,4S)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-benzylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 159538886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).