2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C76H86F7N7O18 — CID 158197826

About 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 158197826) has the molecular formula C76H86F7N7O18 and a molecular weight of 1518.54 g/mol. Its IUPAC name is 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
• PubChem CID: 158197826
• Molecular Formula: C76H86F7N7O18
• Molecular Weight: 1518.54 g/mol
• Exact Mass: 1517.59
• IUPAC Name: 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
• SMILES: CC(=O)Oc1cc2c(CC(=O)O)c(C)n(C)c2cc1F.COC(=O)Cc1c(C)[nH]c2ccc(OC(C)=O)c(C(F)(F)F)c12.COC(=O)Cc1c(C)n(C)c2ccc(OC(C)=O)c(F)c12.COC(=O)Cc1c(C)n(CCN(C)C)c2cc(F)c(O)cc12.COC(=O)Cc1c(C)n(CCN(C)C)c2ccc(O)c(F)c12
• InChI: InChI=1S/2C16H21FN2O3.C15H14F3NO4.C15H16FNO4.C14H14FNO4/c1-10-11(8-16(21)22-4)12-7-15(20)13(17)9-14(12)19(10)6-5-18(2)3;1-10-11(9-14(21)22-4)15-12(5-6-13(20)16(15)17)19(10)8-7-18(2)3;1-7-9(6-12(21)22-3)13-10(19-7)4-5-11(23-8(2)20)14(13)15(16,17)18;1-8-10(7-13(19)20-4)14-11(17(8)3)5-6-12(15(14)16)21-9(2)18;1-7-9(5-14(18)19)10-4-13(20-8(2)17)11(15)6-12(10)16(7)3/h7,9,20H,5-6,8H2,1-4H3;5-6,20H,7-9H2,1-4H3;4-5,19H,6H2,1-3H3;5-6H,7H2,1-4H3;4,6H,5H2,1-3H3,(H,18,19)
• InChIKey: GAOARWONSYTESV-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 303.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.54
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The IUPAC name of 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 158197826) is 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The canonical SMILES for 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC(=O)Oc1cc2c(CC(=O)O)c(C)n(C)c2cc1F.COC(=O)Cc1c(C)[nH]c2ccc(OC(C)=O)c(C(F)(F)F)c12.COC(=O)Cc1c(C)n(C)c2ccc(OC(C)=O)c(F)c12.COC(=O)Cc1c(C)n(CCN(C)C)c2cc(F)c(O)cc12.COC(=O)Cc1c(C)n(CCN(C)C)c2ccc(O)c(F)c12.

What is the InChIKey of 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The InChIKey is GAOARWONSYTESV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21FN2O3.C15H14F3NO4.C15H16FNO4.C14H14FNO4/c1-10-11(8-16(21)22-4)12-7-15(20)13(17)9-14(12)19(10)6-5-18(2)3;1-10-11(9-14(21)22-4)15-12(5-6-13(20)16(15)17)19(10)8-7-18(2)3;1-7-9(6-12(21)22-3)13-10(19-7)4-5-11(23-8(2)20)14(13)15(16,17)18;1-8-10(7-13(19)20-4)14-11(17(8)3)5-6-12(15(14)16)21-9(2)18;1-7-9(5-14(18)19)10-4-13(20-8(2)17)11(15)6-12(10)16(7)3/h7,9,20H,5-6,8H2,1-4H3;5-6,20H,7-9H2,1-4H3;4-5,19H,6H2,1-3H3;5-6H,7H2,1-4H3;4,6H,5H2,1-3H3,(H,18,19).

What are the key properties of 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1518.54 g/mol, XLogP of 11.72, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 158197826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).