1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone

C72H70F10N6O11 — CID 162148384

IUPAC1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2)c2ccccc21.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12.O=C(O)Cc1c[nH]c2ccccc12.[2H]CF
InChIInChI=1S/C25H23F3N2O4.C23H21F3N2O3.C13H14F3NO2.C10H9NO2.CH3F/c1-16(31)30-15-18(20-8-2-3-9-21(20)30)14-24(33)29-11-5-10-22(29)23(32)13-17-6-4-7-19(12-17)34-25(26,27)28;24-23(25,26)31-17-6-3-5-15(11-17)12-21(29)20-9-4-10-28(20)22(30)13-16-14-27-19-8-2-1-7-18(16)19;14-13(15,16)19-10-4-1-3-9(7-10)8-12(18)11-5-2-6-17-11;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2/h2-4,6-9,12,15,22H,5,10-11,13-14H2,1H3;1-3,5-8,11,14,20,27H,4,9-10,12-13H2;1,3-4,7,11,17H,2,5-6,8H2;1-4,6,11H,5H2,(H,12,13);1H3/t22-;20-;11-;;/m000../s1/i;;;;1D
InChIKeyZKWFKYMYEHONSO-RGFIRUCKSA-N
MW1386.37 g/mol
LogP13.79
Rot. Bonds18

About 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone

1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 162148384) has the molecular formula C72H70F10N6O11 and a molecular weight of 1386.37 g/mol. Its IUPAC name is 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID162148384
Molecular FormulaC72H70F10N6O11
Molecular Weight1386.37 g/mol
Exact Mass1385.50
IUPAC Name1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2)c2ccccc21.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12.O=C(O)Cc1c[nH]c2ccccc12.[2H]CF
InChIInChI=1S/C25H23F3N2O4.C23H21F3N2O3.C13H14F3NO2.C10H9NO2.CH3F/c1-16(31)30-15-18(20-8-2-3-9-21(20)30)14-24(33)29-11-5-10-22(29)23(32)13-17-6-4-7-19(12-17)34-25(26,27)28;24-23(25,26)31-17-6-3-5-15(11-17)12-21(29)20-9-4-10-28(20)22(30)13-16-14-27-19-8-2-1-7-18(16)19;14-13(15,16)19-10-4-1-3-9(7-10)8-12(18)11-5-2-6-17-11;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2/h2-4,6-9,12,15,22H,5,10-11,13-14H2,1H3;1-3,5-8,11,14,20,27H,4,9-10,12-13H2;1,3-4,7,11,17H,2,5-6,8H2;1-4,6,11H,5H2,(H,12,13);1H3/t22-;20-;11-;;/m000../s1/i;;;;1D
InChIKeyZKWFKYMYEHONSO-RGFIRUCKSA-N
XLogP13.79
TPSA222.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.37
LogP ≤ 513.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

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CID 11578056
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
3-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]propanoic acid
CID 166611936
(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxo-hexanoyl]amino]propanoic acid
CID 44569120
(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
CID 44569137
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 162669729
4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid
CID 166611902
(2S)-2-[[4-[[(2S)-2-[[4-[4-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]butylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201779
(2S)-2-[[4-[[(2S)-2-[[4-[8-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]octylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201786
(2S)-2-[[4-[[(2S)-2-[[4-[2-[[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]methoxy]ethylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201795
(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]decylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163202169
(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 163202210

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 162148384) is 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone is CC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2)c2ccccc21.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12.O=C(O)Cc1c[nH]c2ccccc12.[2H]CF.
What is the InChIKey of 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZKWFKYMYEHONSO-RGFIRUCKSA-N. The full InChI is InChI=1S/C25H23F3N2O4.C23H21F3N2O3.C13H14F3NO2.C10H9NO2.CH3F/c1-16(31)30-15-18(20-8-2-3-9-21(20)30)14-24(33)29-11-5-10-22(29)23(32)13-17-6-4-7-19(12-17)34-25(26,27)28;24-23(25,26)31-17-6-3-5-15(11-17)12-21(29)20-9-4-10-28(20)22(30)13-16-14-27-19-8-2-1-7-18(16)19;14-13(15,16)19-10-4-1-3-9(7-10)8-12(18)11-5-2-6-17-11;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;1-2/h2-4,6-9,12,15,22H,5,10-11,13-14H2,1H3;1-3,5-8,11,14,20,27H,4,9-10,12-13H2;1,3-4,7,11,17H,2,5-6,8H2;1-4,6,11H,5H2,(H,12,13);1H3/t22-;20-;11-;;/m000../s1/i;;;;1D.
What are the key properties of 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 1386.37 g/mol, XLogP of 13.79, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 162148384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).