2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride

C93H115Cl3N16O10 — CID 159358053

About 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride

2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride (PubChem CID 159358053) has the molecular formula C93H115Cl3N16O10 and a molecular weight of 1723.40 g/mol. Its IUPAC name is 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride
• PubChem CID: 159358053
• Molecular Formula: C93H115Cl3N16O10
• Molecular Weight: 1723.40 g/mol
• Exact Mass: 1720.80
• IUPAC Name: 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride
• SMILES: CC1CCc2nc(Cl)[nH]c2C1.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@@H](C)CC3)C2.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@H](C)CC3)C2.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@H](C)CC3)C2.CCOC(=O)c1cccc2c1CNC2.C[C@@H]1CCc2nc(N3Cc4cccc(C(=O)NO)c4C3)[nH]c2C1.Cl.Cl
• InChI: InChI=1S/3C19H23N3O2.C17H20N4O2.C11H13NO2.C8H11ClN2.2ClH/c3*1-3-24-18(23)14-6-4-5-13-10-22(11-15(13)14)19-20-16-8-7-12(2)9-17(16)21-19;1-10-5-6-14-15(7-10)19-17(18-14)21-8-11-3-2-4-12(13(11)9-21)16(22)20-23;1-2-14-11(13)9-5-3-4-8-6-12-7-10(8)9;1-5-2-3-6-7(4-5)11-8(9)10-6;;/h3*4-6,12H,3,7-11H2,1-2H3,(H,20,21);2-4,10,23H,5-9H2,1H3,(H,18,19)(H,20,22);3-5,12H,2,6-7H2,1H3;5H,2-4H2,1H3,(H,10,11);2*1H/t3*12-;10-;;;;/m1101..../s1
• InChIKey: CDZPGFXLBCTARG-HTLBZCOSSA-N
• XLogP: 16.37
• TPSA: 322.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.40
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride?

The IUPAC name of 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride (CID 159358053) is 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride?

The canonical SMILES for 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride is CC1CCc2nc(Cl)[nH]c2C1.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@@H](C)CC3)C2.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@H](C)CC3)C2.CCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)C[C@H](C)CC3)C2.CCOC(=O)c1cccc2c1CNC2.C[C@@H]1CCc2nc(N3Cc4cccc(C(=O)NO)c4C3)[nH]c2C1.Cl.Cl.

What is the InChIKey of 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride?

The InChIKey is CDZPGFXLBCTARG-HTLBZCOSSA-N. The full InChI is InChI=1S/3C19H23N3O2.C17H20N4O2.C11H13NO2.C8H11ClN2.2ClH/c3*1-3-24-18(23)14-6-4-5-13-10-22(11-15(13)14)19-20-16-8-7-12(2)9-17(16)21-19;1-10-5-6-14-15(7-10)19-17(18-14)21-8-11-3-2-4-12(13(11)9-21)16(22)20-23;1-2-14-11(13)9-5-3-4-8-6-12-7-10(8)9;1-5-2-3-6-7(4-5)11-8(9)10-6;;/h3*4-6,12H,3,7-11H2,1-2H3,(H,20,21);2-4,10,23H,5-9H2,1H3,(H,18,19)(H,20,22);3-5,12H,2,6-7H2,1H3;5H,2-4H2,1H3,(H,10,11);2*1H/t3*12-;10-;;;;/m1101..../s1.

What are the key properties of 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride?

2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride has a molecular weight of 1723.40 g/mol, XLogP of 16.37, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole;ethyl 2,3-dihydro-1H-isoindole-4-carboxylate;ethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate;bis(ethyl 2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate);N-hydroxy-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 159358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).