(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid

C229H251F11N14O28 — CID 160970246

IUPAC(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(F)cc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(OC(C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21
InChIInChI=1S/3C33H35F3N2O4.2C33H38N2O4.2C32H35FN2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38;1-18(2)23-9-7-10-24(15-23)20(4)34-31(36)25-13-14-28-27(16-25)19(3)21(5)35(28)17-26-11-8-12-29(30(26)33)39-22(6)32(37)38;1-18(2)24-8-7-9-25(14-24)20(4)34-31(36)26-10-11-30-29(15-26)19(3)21(5)35(30)17-23-12-27(33)16-28(13-23)39-22(6)32(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38);2*7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38)/t20-,22-;2*20-,22?;22-,24-;22-,24?;20-,22-;20-,22?/m0000000/s1
InChIKeySYDRWCKWCXONSK-CEUCSADGSA-N
MW3856.57 g/mol
LogP51.36
Rot. Bonds63

About (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 160970246) has the molecular formula C229H251F11N14O28 and a molecular weight of 3856.57 g/mol. Its IUPAC name is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID160970246
Molecular FormulaC229H251F11N14O28
Molecular Weight3856.57 g/mol
Exact Mass3853.85
IUPAC Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(F)cc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(OC(C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21
InChIInChI=1S/3C33H35F3N2O4.2C33H38N2O4.2C32H35FN2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38;1-18(2)23-9-7-10-24(15-23)20(4)34-31(36)25-13-14-28-27(16-25)19(3)21(5)35(28)17-26-11-8-12-29(30(26)33)39-22(6)32(37)38;1-18(2)24-8-7-9-25(14-24)20(4)34-31(36)26-10-11-30-29(15-26)19(3)21(5)35(30)17-23-12-27(33)16-28(13-23)39-22(6)32(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38);2*7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38)/t20-,22-;2*20-,22?;22-,24-;22-,24?;20-,22-;20-,22?/m0000000/s1
InChIKeySYDRWCKWCXONSK-CEUCSADGSA-N
XLogP51.36
TPSA563.92 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds63
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003856.57
LogP ≤ 551.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[[5-[[3-(Carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 155516784
(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
CID 71075034
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075050
(2R)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075316
(S)-2-(3-((5-(((S)-1-(3-isopropoxyphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075520
(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 71075601
(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
CID 71075633
(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 71075794
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71109847
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
CID 71075036
2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 71075602
2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 71075795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (CID 160970246) is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(F)cc(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(OC(C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21.
What is the InChIKey of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is SYDRWCKWCXONSK-CEUCSADGSA-N. The full InChI is InChI=1S/3C33H35F3N2O4.2C33H38N2O4.2C32H35FN2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38;1-18(2)23-9-7-10-24(15-23)20(4)34-31(36)25-13-14-28-27(16-25)19(3)21(5)35(28)17-26-11-8-12-29(30(26)33)39-22(6)32(37)38;1-18(2)24-8-7-9-25(14-24)20(4)34-31(36)26-10-11-30-29(15-26)19(3)21(5)35(30)17-23-12-27(33)16-28(13-23)39-22(6)32(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38);2*7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38)/t20-,22-;2*20-,22?;22-,24-;22-,24?;20-,22-;20-,22?/m0000000/s1.
What are the key properties of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 3856.57 g/mol, XLogP of 51.36, 63 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-fluorophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 160970246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).