2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate

C78H95F11N10O15 — CID 158960509

IUPAC2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1F
InChIInChI=1S/C17H21F3N2O3.C16H19F3N2O3.C16H21FN2O3.C15H17F3N2O3.C14H17FN2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3;1-21(2)8-13-10(6-15(22)24-4)9-5-14(23-3)11(16(17,18)19)7-12(9)20-13;1-18(2)9-14-11(7-16(20)22-5)10-6-15(21-4)12(17)8-13(10)19(14)3;1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12;1-17(2)7-12-9(5-14(18)19)8-4-13(20-3)10(15)6-11(8)16-12/h6,8H,7,9H2,1-5H3;5,7,20H,6,8H2,1-4H3;6,8H,7,9H2,1-5H3;4,6,19H,5,7H2,1-3H3,(H,21,22);4,6,16H,5,7H2,1-3H3,(H,18,19)
InChIKeyJMOGPZZDISZJEL-UHFFFAOYSA-N
MW1621.65 g/mol
LogP12.95
Rot. Bonds25

About 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate

2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate (PubChem CID 158960509) has the molecular formula C78H95F11N10O15 and a molecular weight of 1621.65 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate
PubChem CID158960509
Molecular FormulaC78H95F11N10O15
Molecular Weight1621.65 g/mol
Exact Mass1620.68
IUPAC Name2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1F
InChIInChI=1S/C17H21F3N2O3.C16H19F3N2O3.C16H21FN2O3.C15H17F3N2O3.C14H17FN2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3;1-21(2)8-13-10(6-15(22)24-4)9-5-14(23-3)11(16(17,18)19)7-12(9)20-13;1-18(2)9-14-11(7-16(20)22-5)10-6-15(21-4)12(17)8-13(10)19(14)3;1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12;1-17(2)7-12-9(5-14(18)19)8-4-13(20-3)10(15)6-11(8)16-12/h6,8H,7,9H2,1-5H3;5,7,20H,6,8H2,1-4H3;6,8H,7,9H2,1-5H3;4,6,19H,5,7H2,1-3H3,(H,21,22);4,6,16H,5,7H2,1-3H3,(H,18,19)
InChIKeyJMOGPZZDISZJEL-UHFFFAOYSA-N
XLogP12.95
TPSA273.08 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.65
LogP ≤ 512.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate with MolForge

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Related Compounds

(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid
CID 20779485
(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 20779496
2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 58443430
(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 87971280
tris[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971282
(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
(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]pentanamide;2,2,2-trifluoroacetic acid
CID 87971528
tris[4-[[(2R)-5-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971532
2-[6-Fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoyl]oxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]hexanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]pentanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]butanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]propanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 87990298
(2R)-3-amino-N-[4-[bis[4-[[(2R)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 88114118
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate (CID 158960509) is 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(CN(C)C)n(C)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1F.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The InChIKey is JMOGPZZDISZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3.C16H19F3N2O3.C16H21FN2O3.C15H17F3N2O3.C14H17FN2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3;1-21(2)8-13-10(6-15(22)24-4)9-5-14(23-3)11(16(17,18)19)7-12(9)20-13;1-18(2)9-14-11(7-16(20)22-5)10-6-15(21-4)12(17)8-13(10)19(14)3;1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12;1-17(2)7-12-9(5-14(18)19)8-4-13(20-3)10(15)6-11(8)16-12/h6,8H,7,9H2,1-5H3;5,7,20H,6,8H2,1-4H3;6,8H,7,9H2,1-5H3;4,6,19H,5,7H2,1-3H3,(H,21,22);4,6,16H,5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate has a molecular weight of 1621.65 g/mol, XLogP of 12.95, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 158960509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).