deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride

C91H108ClFN6O15 — CID 158807798

About deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride

deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride (PubChem CID 158807798) has the molecular formula C91H108ClFN6O15 and a molecular weight of 1581.35 g/mol. Its IUPAC name is deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride
• PubChem CID: 158807798
• Molecular Formula: C91H108ClFN6O15
• Molecular Weight: 1581.35 g/mol
• Exact Mass: 1579.76
• IUPAC Name: deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride
• SMILES: C.C.C.C.COC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cc1cc([N+](=O)[O-])c(/C=C/N2CCCC2)cc1OCc1ccccc1.Cc1cc([N+](=O)[O-])c(C)cc1O.Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccccc1.Cc1cc2[nH]ccc2cc1OCc1ccccc1.Cc1ccc(C)c(O)c1.Cl.[2H]CF
• InChI: InChI=1S/C20H22N2O3.C19H17NO4.C16H15NO.C15H15NO3.C8H9NO3.C8H10O.CH3F.4CH4.ClH/c1-16-13-19(22(23)24)18(9-12-21-10-5-6-11-21)14-20(16)25-15-17-7-3-2-4-8-17;1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;1-12-9-15-14(7-8-17-15)10-16(12)18-11-13-5-3-2-4-6-13;1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13;1-5-4-8(10)6(2)3-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-2;;;;;/h2-4,7-9,12-14H,5-6,10-11,15H2,1H3;3-10,20H,11H2,1-2H3;2-10,17H,11H2,1H3;3-9H,10H2,1-2H3;3-4,10H,1-2H3;3-5,9H,1-2H3;1H3;4*1H4;1H/b12-9+;;;;;;;;;;;/i;;;;;;1D
• InChIKey: PYIYXXRGBPZSFO-FNXVJISASA-N
• XLogP: 23.28
• TPSA: 284.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.35
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride?

The IUPAC name of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride (CID 158807798) is deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride.

What is the SMILES notation for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride?

The canonical SMILES for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride is C.C.C.C.COC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cc1cc([N+](=O)[O-])c(/C=C/N2CCCC2)cc1OCc1ccccc1.Cc1cc([N+](=O)[O-])c(C)cc1O.Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccccc1.Cc1cc2[nH]ccc2cc1OCc1ccccc1.Cc1ccc(C)c(O)c1.Cl.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride?

The InChIKey is PYIYXXRGBPZSFO-FNXVJISASA-N. The full InChI is InChI=1S/C20H22N2O3.C19H17NO4.C16H15NO.C15H15NO3.C8H9NO3.C8H10O.CH3F.4CH4.ClH/c1-16-13-19(22(23)24)18(9-12-21-10-5-6-11-21)14-20(16)25-15-17-7-3-2-4-8-17;1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;1-12-9-15-14(7-8-17-15)10-16(12)18-11-13-5-3-2-4-6-13;1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13;1-5-4-8(10)6(2)3-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-2;;;;;/h2-4,7-9,12-14H,5-6,10-11,15H2,1H3;3-10,20H,11H2,1-2H3;2-10,17H,11H2,1H3;3-9H,10H2,1-2H3;3-4,10H,1-2H3;3-5,9H,1-2H3;1H3;4*1H4;1H/b12-9+;;;;;;;;;;;/i;;;;;;1D;;;;;.

What are the key properties of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride?

deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride has a molecular weight of 1581.35 g/mol, XLogP of 23.28, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methane;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrochloride is sourced from PubChem (CID 158807798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).