N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C66H81Br2F4N7O9 — CID 159399011

IUPACN-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.CC(=O)Nc1cc(F)ccc1Br.CC(=O)n1cc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H26BrFN2O3.C20H25FN2O3.C18H23FN2O2.C8H7BrFNO/c1-14(25)23(18-13-15(22)9-10-17(18)21)11-5-7-16-8-6-12-24(16)19(26)27-20(2,3)4;1-13(24)23-12-14(17-8-7-15(21)11-18(17)23)10-16-6-5-9-22(16)19(25)26-20(2,3)4;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16;1-5(12)11-8-4-6(10)2-3-7(8)9/h5,7,9-10,13,16H,6,8,11-12H2,1-4H3;7-8,11-12,16H,5-6,9-10H2,1-4H3;6-7,10-11,14,20H,4-5,8-9H2,1-3H3;2-4H,1H3,(H,11,12)/b7-5+;;;/t2*16-;14-;/m100./s1
InChIKeyLNCGRAASZFOQBM-DKVSCWFISA-N
MW1352.21 g/mol
LogP16.07
Rot. Bonds9

About N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 159399011) has the molecular formula C66H81Br2F4N7O9 and a molecular weight of 1352.21 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID159399011
Molecular FormulaC66H81Br2F4N7O9
Molecular Weight1352.21 g/mol
Exact Mass1349.44
IUPAC NameN-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.CC(=O)Nc1cc(F)ccc1Br.CC(=O)n1cc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H26BrFN2O3.C20H25FN2O3.C18H23FN2O2.C8H7BrFNO/c1-14(25)23(18-13-15(22)9-10-17(18)21)11-5-7-16-8-6-12-24(16)19(26)27-20(2,3)4;1-13(24)23-12-14(17-8-7-15(21)11-18(17)23)10-16-6-5-9-22(16)19(25)26-20(2,3)4;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16;1-5(12)11-8-4-6(10)2-3-7(8)9/h5,7,9-10,13,16H,6,8,11-12H2,1-4H3;7-8,11-12,16H,5-6,9-10H2,1-4H3;6-7,10-11,14,20H,4-5,8-9H2,1-3H3;2-4H,1H3,(H,11,12)/b7-5+;;;/t2*16-;14-;/m100./s1
InChIKeyLNCGRAASZFOQBM-DKVSCWFISA-N
XLogP16.07
TPSA175.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.21
LogP ≤ 516.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 159662071
tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;6-fluoro-1-[2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 161779924
bis(acetonitrile);bis(tert-butyl 6-bromo-3-[(1S,2S)-3-(6-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate)
CID 168334913
1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone
CID 10533220
3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
CID 91547671
(4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 157323211
5-bromo-1H-indole;[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-butyltin;5-bromo-2-(3H-pyrrol-4-yl)-1H-indole;octane
CID 157685311
2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 158001933
tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
CID 158070662
7-bromo-3-cyclopropyl-5-fluoro-1H-indole;7-bromo-3-cyclopropyl-5-fluoro-1-(methoxymethyl)indole;7-bromo-5-fluoro-1H-indole;7-bromo-5-fluoro-3-iodo-1H-indole;7-bromo-5-fluoro-3-iodo-1-(methoxymethyl)indole;cyclopropylboronic acid;3-cyclopropyl-5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane
CID 158507592
2-bromoethyl acetate;tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 158635056
3,4-dibromo-1-methylpyrrole-2,5-dione;5-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;5-fluoro-1H-indole
CID 158708634

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 159399011) is N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)N(C/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.CC(=O)Nc1cc(F)ccc1Br.CC(=O)n1cc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LNCGRAASZFOQBM-DKVSCWFISA-N. The full InChI is InChI=1S/C20H26BrFN2O3.C20H25FN2O3.C18H23FN2O2.C8H7BrFNO/c1-14(25)23(18-13-15(22)9-10-17(18)21)11-5-7-16-8-6-12-24(16)19(26)27-20(2,3)4;1-13(24)23-12-14(17-8-7-15(21)11-18(17)23)10-16-6-5-9-22(16)19(25)26-20(2,3)4;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16;1-5(12)11-8-4-6(10)2-3-7(8)9/h5,7,9-10,13,16H,6,8,11-12H2,1-4H3;7-8,11-12,16H,5-6,9-10H2,1-4H3;6-7,10-11,14,20H,4-5,8-9H2,1-3H3;2-4H,1H3,(H,11,12)/b7-5+;;;/t2*16-;14-;/m100./s1.
What are the key properties of N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 1352.21 g/mol, XLogP of 16.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)acetamide;tert-butyl (2S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159399011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).