2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate

C95H111F6N11O15 — CID 161080046

About 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate

2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate (PubChem CID 161080046) has the molecular formula C95H111F6N11O15 and a molecular weight of 1760.98 g/mol. Its IUPAC name is 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate
• PubChem CID: 161080046
• Molecular Formula: C95H111F6N11O15
• Molecular Weight: 1760.98 g/mol
• Exact Mass: 1759.82
• IUPAC Name: 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate
• SMILES: CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(CC(=O)O)c(CN(C)C)n2C.COC(=O)C(Cc1ccccc1)c1c(C)n(C)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)C(Cc1cccnc1)c1c(C)n(C)c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(F)c(O)c(CN(C)C)c12.COC(=O)Cc1c(C)n(C)c2cc(F)c(O)c(CN(C)C)c12
• InChI: InChI=1S/C22H22F3NO3.C22H28N4O3.C20H21FN2O3.C16H21FN2O3.C15H19FN2O3/c1-13-20(16(21(27)29-4)10-14-8-6-5-7-9-14)15-11-19(28-3)17(22(23,24)25)12-18(15)26(13)2;1-24(2)12-17-21-16(10-20(27)28)19(13-25(3)4)26(5)18(21)9-15(22(17)29)14-7-6-8-23-11-14;1-12-19(14-9-18(25-3)16(21)10-17(14)23(12)2)15(20(24)26-4)8-13-6-5-7-22-11-13;1-9-10(6-14(20)22-5)15-11(8-18(2)3)16(21)12(17)7-13(15)19(9)4;1-8-9(5-13(19)21-4)14-10(7-18(2)3)15(20)11(16)6-12(14)17-8/h5-9,11-12,16H,10H2,1-4H3;6-9,11,29H,10,12-13H2,1-5H3,(H,27,28);5-7,9-11,15H,8H2,1-4H3;7,21H,6,8H2,1-5H3;6,17,20H,5,7H2,1-4H3
• InChIKey: UFUHKSJZKUZKSD-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 295.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.98
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate?

The IUPAC name of 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate (CID 161080046) is 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate.

What is the SMILES notation for 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate?

The canonical SMILES for 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate is CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(CC(=O)O)c(CN(C)C)n2C.COC(=O)C(Cc1ccccc1)c1c(C)n(C)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)C(Cc1cccnc1)c1c(C)n(C)c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(F)c(O)c(CN(C)C)c12.COC(=O)Cc1c(C)n(C)c2cc(F)c(O)c(CN(C)C)c12.

What is the InChIKey of 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate?

The InChIKey is UFUHKSJZKUZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3.C22H28N4O3.C20H21FN2O3.C16H21FN2O3.C15H19FN2O3/c1-13-20(16(21(27)29-4)10-14-8-6-5-7-9-14)15-11-19(28-3)17(22(23,24)25)12-18(15)26(13)2;1-24(2)12-17-21-16(10-20(27)28)19(13-25(3)4)26(5)18(21)9-15(22(17)29)14-7-6-8-23-11-14;1-12-19(14-9-18(25-3)16(21)10-17(14)23(12)2)15(20(24)26-4)8-13-6-5-7-22-11-13;1-9-10(6-14(20)22-5)15-11(8-18(2)3)16(21)12(17)7-13(15)19(9)4;1-8-9(5-13(19)21-4)14-10(7-18(2)3)15(20)11(16)6-12(14)17-8/h5-9,11-12,16H,10H2,1-4H3;6-9,11,29H,10,12-13H2,1-5H3,(H,27,28);5-7,9-11,15H,8H2,1-4H3;7,21H,6,8H2,1-5H3;6,17,20H,5,7H2,1-4H3.

What are the key properties of 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate?

2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate has a molecular weight of 1760.98 g/mol, XLogP of 15.44, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 161080046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).