2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane

C94H133BrF3N6O9+ — CID 163506073

About 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane

2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane (PubChem CID 163506073) has the molecular formula C94H133BrF3N6O9+ and a molecular weight of 1628.03 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane
• PubChem CID: 163506073
• Molecular Formula: C94H133BrF3N6O9+
• Molecular Weight: 1628.03 g/mol
• Exact Mass: 1625.93
• IUPAC Name: 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane
• SMILES: C.CC(C)(O)c1ccc2c(c1)ncn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(F)[C@H]3CC[C@]12C.CC(C)(O)c1ccc2nc[nH]c2c1.C[C@@]1(O)CC[C@@]2(F)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CBr)[C@@]4(C)CC[C@@H]32)C1.[CH2+]C(C)(O)c1ccc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(F)[C@H]5CC[C@]34C)c2c1
• InChI: InChI=1S/C31H43FN2O3.C31H42FN2O3.C21H32BrFO2.C10H12N2O.CH4/c1-28(2,36)19-6-10-26-25(15-19)33-18-34(26)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4;1-28(2,36)19-6-10-25-26(15-19)34(18-33-25)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4;1-19(25)9-10-21(23)13(11-19)3-4-14-15-5-6-17(18(24)12-22)20(15,2)8-7-16(14)21;1-10(2,13)7-3-4-8-9(5-7)12-6-11-8;/h6,10,15,18,20-24,36-37H,5,7-9,11-14,16-17H2,1-4H3;6,10,15,18,20-24,36-37H,1,5,7-9,11-14,16-17H2,2-4H3;13-17,25H,3-12H2,1-2H3;3-6,13H,1-2H3,(H,11,12);1H4/q;+1;;;/t20-,21+,22+,23+,24-,29-,30+,31-;20-,21+,22+,23+,24-,28?,29-,30+,31-;13-,14+,15+,16+,17-,19-,20+,21-;;/m111../s1
• InChIKey: CYRCHGAKWAGDKY-APSYLLKQSA-N
• XLogP: 19.19
• TPSA: 236.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.03
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane?

The IUPAC name of 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane (CID 163506073) is 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane.

What is the SMILES notation for 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane?

The canonical SMILES for 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane is C.CC(C)(O)c1ccc2c(c1)ncn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(F)[C@H]3CC[C@]12C.CC(C)(O)c1ccc2nc[nH]c2c1.C[C@@]1(O)CC[C@@]2(F)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CBr)[C@@]4(C)CC[C@@H]32)C1.[CH2+]C(C)(O)c1ccc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(F)[C@H]5CC[C@]34C)c2c1.

What is the InChIKey of 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane?

The InChIKey is CYRCHGAKWAGDKY-APSYLLKQSA-N. The full InChI is InChI=1S/C31H43FN2O3.C31H42FN2O3.C21H32BrFO2.C10H12N2O.CH4/c1-28(2,36)19-6-10-26-25(15-19)33-18-34(26)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4;1-28(2,36)19-6-10-25-26(15-19)34(18-33-25)17-27(35)24-9-8-22-21-7-5-20-16-29(3,37)13-14-31(20,32)23(21)11-12-30(22,24)4;1-19(25)9-10-21(23)13(11-19)3-4-14-15-5-6-17(18(24)12-22)20(15,2)8-7-16(14)21;1-10(2,13)7-3-4-8-9(5-7)12-6-11-8;/h6,10,15,18,20-24,36-37H,5,7-9,11-14,16-17H2,1-4H3;6,10,15,18,20-24,36-37H,1,5,7-9,11-14,16-17H2,2-4H3;13-17,25H,3-12H2,1-2H3;3-6,13H,1-2H3,(H,11,12);1H4/q;+1;;;/t20-,21+,22+,23+,24-,29-,30+,31-;20-,21+,22+,23+,24-,28?,29-,30+,31-;13-,14+,15+,16+,17-,19-,20+,21-;;/m111../s1.

What are the key properties of 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane?

2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane has a molecular weight of 1628.03 g/mol, XLogP of 19.19, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-benzimidazol-5-yl)propan-2-ol;2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone;methane is sourced from PubChem (CID 163506073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).