dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

C77H86F3N7O11 — CID 159082344

IUPACdimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCO.COC(=O)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)C(F)C(=O)OC.O=C(NO)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H25FN2O2.C24H26N2O2.C23H24FN3O2.C5H7FO4.CH4O/c1-29-24(28)22(25)13-17-8-10-18(11-9-17)16-27-12-4-5-20(27)14-19-15-26-23-7-3-2-6-21(19)23;1-28-24(27)13-12-18-8-10-19(11-9-18)17-26-14-4-5-21(26)15-20-16-25-23-7-3-2-6-22(20)23;24-21(23(28)26-29)12-16-7-9-17(10-8-16)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22;1-9-4(7)3(6)5(8)10-2;1-2/h2-3,6-11,13,15,20,26H,4-5,12,14,16H2,1H3;2-3,6-13,16,21,25H,4-5,14-15,17H2,1H3;1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28);3H,1-2H3;2H,1H3/b22-13-;13-12+;21-12-;;/t20-;21-;19-;;/m111../s1
InChIKeyKBAADBAXCLUBSP-VFLDLVJFSA-N
MW1342.57 g/mol
LogP12.89
Rot. Bonds20

About dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 159082344) has the molecular formula C77H86F3N7O11 and a molecular weight of 1342.57 g/mol. Its IUPAC name is dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namedimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID159082344
Molecular FormulaC77H86F3N7O11
Molecular Weight1342.57 g/mol
Exact Mass1341.63
IUPAC Namedimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCO.COC(=O)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)C(F)C(=O)OC.O=C(NO)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H25FN2O2.C24H26N2O2.C23H24FN3O2.C5H7FO4.CH4O/c1-29-24(28)22(25)13-17-8-10-18(11-9-17)16-27-12-4-5-20(27)14-19-15-26-23-7-3-2-6-21(19)23;1-28-24(27)13-12-18-8-10-19(11-9-18)17-26-14-4-5-21(26)15-20-16-25-23-7-3-2-6-22(20)23;24-21(23(28)26-29)12-16-7-9-17(10-8-16)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22;1-9-4(7)3(6)5(8)10-2;1-2/h2-3,6-11,13,15,20,26H,4-5,12,14,16H2,1H3;2-3,6-13,16,21,25H,4-5,14-15,17H2,1H3;1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28);3H,1-2H3;2H,1H3/b22-13-;13-12+;21-12-;;/t20-;21-;19-;;/m111../s1
InChIKeyKBAADBAXCLUBSP-VFLDLVJFSA-N
XLogP12.89
TPSA231.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.57
LogP ≤ 512.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 157460935
CID 158421775
CID 158421775
amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-6-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-7-yl)prop-2-enoate;amino (E)-3-(1H-indol-4-yl)prop-2-enoate;(E)-3-(1-benzylindol-3-yl)-N-hydroxyprop-2-enamide
CID 158542715
amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-6-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate;(E)-3-(1-benzylindol-3-yl)-N-hydroxyprop-2-enamide
CID 158825703
CID 159111066
CID 159111066
CID 159111067
CID 159111067
amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-6-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;(E)-3-(1-benzylindol-3-yl)-N-hydroxyprop-2-enamide
CID 159460447
CID 159514833
CID 159514833
(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile
CID 159532339
(E)-3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide;N-ethyl-N-propan-2-ylpropan-2-amine;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;hydroxylamine;methyl 3-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate;hydrochloride
CID 159758810
1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 160303361
CID 160505725
CID 160505725

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (CID 159082344) is dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is CO.COC(=O)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)/C=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.COC(=O)C(F)C(=O)OC.O=C(NO)/C(F)=C/c1ccc(CN2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is KBAADBAXCLUBSP-VFLDLVJFSA-N. The full InChI is InChI=1S/C24H25FN2O2.C24H26N2O2.C23H24FN3O2.C5H7FO4.CH4O/c1-29-24(28)22(25)13-17-8-10-18(11-9-17)16-27-12-4-5-20(27)14-19-15-26-23-7-3-2-6-21(19)23;1-28-24(27)13-12-18-8-10-19(11-9-18)17-26-14-4-5-21(26)15-20-16-25-23-7-3-2-6-22(20)23;24-21(23(28)26-29)12-16-7-9-17(10-8-16)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22;1-9-4(7)3(6)5(8)10-2;1-2/h2-3,6-11,13,15,20,26H,4-5,12,14,16H2,1H3;2-3,6-13,16,21,25H,4-5,14-15,17H2,1H3;1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28);3H,1-2H3;2H,1H3/b22-13-;13-12+;21-12-;;/t20-;21-;19-;;/m111../s1.
What are the key properties of dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 1342.57 g/mol, XLogP of 12.89, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoropropanedioate;(Z)-2-fluoro-N-hydroxy-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide;methanol;methyl (Z)-2-fluoro-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 159082344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).