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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C60H65F6N5O15 — CID 158947064

IUPAC2-(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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC(=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
InChIInChI=1S/C16H21FN2O3.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;1-7-9(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;4-5,19H,6H2,1-3H3;5-6H,7H2,1-4H3;4,6H,5H2,1-3H3,(H,18,19)
InChIKeyJKYLLJVTVFMCEJ-UHFFFAOYSA-N
MW1210.19 g/mol
LogP9.65
Rot. Bonds14

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]-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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 158947064) has the molecular formula C60H65F6N5O15 and a molecular weight of 1210.19 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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-(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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID158947064
Molecular FormulaC60H65F6N5O15
Molecular Weight1210.19 g/mol
Exact Mass1209.44
IUPAC Name2-(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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC(=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
InChIInChI=1S/C16H21FN2O3.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;1-7-9(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;4-5,19H,6H2,1-3H3;5-6H,7H2,1-4H3;4,6H,5H2,1-3H3,(H,18,19)
InChIKeyJKYLLJVTVFMCEJ-UHFFFAOYSA-N
XLogP9.65
TPSA249.15 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.19
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze 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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

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Related Compounds

N-((S)-1-(1-((S)-4-(2-((S)-3-methylpyrrolidin-1-yl)ethoxy)benzyl)-5-hydroxy-3-methyl-1H-indol-2-yl)ethyl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439836
2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 46214451
2-[1-[2-Amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 87893438
(2S)-5-amino-N-[4-[bis[4-[[(2S)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 87971526
2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
CID 90927445
Methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate
CID 91236135
methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CID 91471784
2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
CID 91499552
2-[6-Fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid
CID 91590265
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methane;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-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate
CID 157687755
Methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-4-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
CID 157730112
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

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]-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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 158947064) 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]-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]-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]-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.
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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is JKYLLJVTVFMCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3.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;1-7-9(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;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]-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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1210.19 g/mol, XLogP of 9.65, 14 rotatable bonds, 3 hydrogen bond donors, and 18 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]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 158947064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).