(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one

C108H98N12O6 — CID 157379323

IUPAC(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cn2ccc3c2=CNCC=3)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3cccnc32)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3ncccc32)cc1.CC(=O)/C=C/c1cccc(Cn2ccc3cccnc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ccncc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ncccc32)c1
InChIInChI=1S/2C18H16N2O.C18H18N2O.3C18H16N2O/c1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-18(20)6-3-10-19-17;1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-6-3-10-19-18(17)20;1-14(21)2-3-15-4-6-16(7-5-15)13-20-11-9-17-8-10-19-12-18(17)20;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-18(20)3-2-11-19-17;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-3-2-11-19-18(17)20;1-14(21)5-6-15-3-2-4-16(11-15)13-20-10-8-17-7-9-19-12-18(17)20/h2*2-12H,13H2,1H3;2-9,11-12,19H,10,13H2,1H3;3*2-12H,13H2,1H3/b2*8-7+;3-2+;2*5-4+;6-5+
InChIKeyBKRNKDWMJZLYGI-MLNJRSLLSA-N
MW1660.05 g/mol
LogP19.69
Rot. Bonds24

About (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one

(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one (PubChem CID 157379323) has the molecular formula C108H98N12O6 and a molecular weight of 1660.05 g/mol. Its IUPAC name is (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one
PubChem CID157379323
Molecular FormulaC108H98N12O6
Molecular Weight1660.05 g/mol
Exact Mass1658.77
IUPAC Name(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cn2ccc3c2=CNCC=3)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3cccnc32)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3ncccc32)cc1.CC(=O)/C=C/c1cccc(Cn2ccc3cccnc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ccncc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ncccc32)c1
InChIInChI=1S/2C18H16N2O.C18H18N2O.3C18H16N2O/c1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-18(20)6-3-10-19-17;1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-6-3-10-19-18(17)20;1-14(21)2-3-15-4-6-16(7-5-15)13-20-11-9-17-8-10-19-12-18(17)20;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-18(20)3-2-11-19-17;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-3-2-11-19-18(17)20;1-14(21)5-6-15-3-2-4-16(11-15)13-20-10-8-17-7-9-19-12-18(17)20/h2*2-12H,13H2,1H3;2-9,11-12,19H,10,13H2,1H3;3*2-12H,13H2,1H3/b2*8-7+;3-2+;2*5-4+;6-5+
InChIKeyBKRNKDWMJZLYGI-MLNJRSLLSA-N
XLogP19.69
TPSA208.48 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.05
LogP ≤ 519.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one with MolForge

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;2-[4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157170028
CID 157192347
CID 157192347
1-ethyl-5-fluoro-N-(5-fluoro-3-pyridinyl)indole-3-carboxamide;1-(1-ethyl-5-fluoroindol-3-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone;1-(1-ethyl-5-fluoroindol-3-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone;1-ethyl-5-fluoro-N-[6-(trifluoromethyl)pyrimidin-4-yl]indole-3-carboxamide;5-fluoro-N-(5-fluoro-3-pyridinyl)-1-propan-2-ylindole-3-carboxamide;5-fluoro-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]indole-3-carboxamide
CID 157300408
CID 157333042
CID 157333042
5-benzyl-1-methyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;5-benzyl-1-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-c]pyridin-5-ium;4-N-methylpyridine-3,4-diamine;2-[4-[2-[1-methyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;1-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-c]pyridine;1-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]acetaldehyde;5,5,5-trifluoro-1-[4-(methylamino)-3-pyridinyl]pentan-2-one;bromide
CID 157341880
N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;N-[3-[3-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1-methylpyrazol-4-yl)-5-[3-(5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 157424870
5-[4-[[3,5-Bis[(4-pyrido[4,3-b]indol-5-ylphenyl)methyl]phenyl]methyl]phenyl]pyrido[4,3-b]indole;9-[4-[[3,5-bis[(4-pyrido[3,4-b]indol-9-ylphenyl)methyl]phenyl]methyl]phenyl]pyrido[3,4-b]indole;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole;8-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]propan-2-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-[4-[1-(4-pyrido[3,2-b]indol-5-ylphenyl)cyclohexyl]phenyl]pyrido[3,2-b]indole;9-[4-[1-(4-pyrido[2,3-b]indol-9-ylphenyl)cyclohexyl]phenyl]pyrido[3,4-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole
CID 157456165
bis((E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;bis(N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide)
CID 157535380
8-Benzyl-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrimidin-5-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 157592768
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one (CID 157379323) is (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(Cn2ccc3c2=CNCC=3)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3cccnc32)cc1.CC(=O)/C=C/c1ccc(Cn2ccc3ncccc32)cc1.CC(=O)/C=C/c1cccc(Cn2ccc3cccnc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ccncc32)c1.CC(=O)/C=C/c1cccc(Cn2ccc3ncccc32)c1.
What is the InChIKey of (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one?
The InChIKey is BKRNKDWMJZLYGI-MLNJRSLLSA-N. The full InChI is InChI=1S/2C18H16N2O.C18H18N2O.3C18H16N2O/c1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-18(20)6-3-10-19-17;1-14(21)7-8-15-4-2-5-16(12-15)13-20-11-9-17-6-3-10-19-18(17)20;1-14(21)2-3-15-4-6-16(7-5-15)13-20-11-9-17-8-10-19-12-18(17)20;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-18(20)3-2-11-19-17;1-14(21)4-5-15-6-8-16(9-7-15)13-20-12-10-17-3-2-11-19-18(17)20;1-14(21)5-6-15-3-2-4-16(11-15)13-20-10-8-17-7-9-19-12-18(17)20/h2*2-12H,13H2,1H3;2-9,11-12,19H,10,13H2,1H3;3*2-12H,13H2,1H3/b2*8-7+;3-2+;2*5-4+;6-5+.
What are the key properties of (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one?
(E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one has a molecular weight of 1660.05 g/mol, XLogP of 19.69, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(5,6-dihydropyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]but-3-en-2-one;(E)-4-[3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 157379323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).