(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one

C114H116F2N12O12S — CID 158295647

IUPAC(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2ccccc2n1CCOc1ccccc1F.CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12.COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1OC.N#C/C(C(=O)COc1cccc2ccccc12)=C1\Cc2ccccc2N1.O=C(CCCCn1cccc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C26H30N2O3.C25H27N3O3.C23H26FN3O2.C22H16N2O2.C18H17FN2O2S/c1-18-16-21-6-4-5-7-23(21)28(18)22-11-9-20(10-12-22)26(29)27-15-14-19-8-13-24(30-2)25(17-19)31-3;1-3-26(4-2)25(31)24(30)20-16-27(22-14-8-6-12-19(20)22)17-23(29)28-15-9-11-18-10-5-7-13-21(18)28;24-19-6-7-21-20(14-19)17(15-25-21)8-12-27-16-18(13-23(27)29)22(28)5-1-2-9-26-10-3-4-11-26;23-13-18(20-12-16-7-2-4-10-19(16)24-20)21(25)14-26-22-11-5-8-15-6-1-3-9-17(15)22;1-13(22)12-24-18-20-15-7-3-4-8-16(15)21(18)10-11-23-17-9-5-2-6-14(17)19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,27,29);5-8,10,12-14,16H,3-4,9,11,15,17H2,1-2H3;3-4,6-7,10-11,14-15,18,25H,1-2,5,8-9,12-13,16H2;1-11,24H,12,14H2;2-9H,10-12H2,1H3/b;;;20-18-;/t;;18-;;/m..0../s1
InChIKeyGLWLJMSWUINIMK-LKFDQRANSA-N
MW1916.32 g/mol
LogP20.43
Rot. Bonds33

About (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one

(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one (PubChem CID 158295647) has the molecular formula C114H116F2N12O12S and a molecular weight of 1916.32 g/mol. Its IUPAC name is (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one
PubChem CID158295647
Molecular FormulaC114H116F2N12O12S
Molecular Weight1916.32 g/mol
Exact Mass1914.85
IUPAC Name(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2ccccc2n1CCOc1ccccc1F.CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12.COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1OC.N#C/C(C(=O)COc1cccc2ccccc12)=C1\Cc2ccccc2N1.O=C(CCCCn1cccc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C26H30N2O3.C25H27N3O3.C23H26FN3O2.C22H16N2O2.C18H17FN2O2S/c1-18-16-21-6-4-5-7-23(21)28(18)22-11-9-20(10-12-22)26(29)27-15-14-19-8-13-24(30-2)25(17-19)31-3;1-3-26(4-2)25(31)24(30)20-16-27(22-14-8-6-12-19(20)22)17-23(29)28-15-9-11-18-10-5-7-13-21(18)28;24-19-6-7-21-20(14-19)17(15-25-21)8-12-27-16-18(13-23(27)29)22(28)5-1-2-9-26-10-3-4-11-26;23-13-18(20-12-16-7-2-4-10-19(16)24-20)21(25)14-26-22-11-5-8-15-6-1-3-9-17(15)22;1-13(22)12-24-18-20-15-7-3-4-8-16(15)21(18)10-11-23-17-9-5-2-6-14(17)19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,27,29);5-8,10,12-14,16H,3-4,9,11,15,17H2,1-2H3;3-4,6-7,10-11,14-15,18,25H,1-2,5,8-9,12-13,16H2;1-11,24H,12,14H2;2-9H,10-12H2,1H3/b;;;20-18-;/t;;18-;;/m..0../s1
InChIKeyGLWLJMSWUINIMK-LKFDQRANSA-N
XLogP20.43
TPSA279.45 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.32
LogP ≤ 520.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-naphthalen-1-yloxybut-2-enenitrile;(3S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid
CID 157939878
(2-anilino-1H-imidazol-5-yl)methyl 2-(4-methylanilino)acetate;N-benzyl-2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide;N-(4-ethoxyphenyl)-3-[4-(4-ethoxyphenyl)-3-oxobutyl]sulfanylpropanamide;N-(furan-2-ylmethyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide;2-(1H-indol-3-yl)-2-oxo-N-(1,3-thiazol-2-yl)acetamide
CID 158548116
(2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid
CID 159867004
(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;(4R)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[5-(1H-imidazol-3-ium-3-yl)pentanoyl]pyrrolidin-2-one;3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid;2-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]oxyacetic acid;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid
CID 160344845
4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylbutan-1-one;(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[5-(1H-imidazol-3-ium-3-yl)pentanoyl]pyrrolidin-2-one;N-[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 161545989

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one?
The IUPAC name of (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one (CID 158295647) is (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one.
What is the SMILES notation for (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one?
The canonical SMILES for (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one is CC(=O)CSc1nc2ccccc2n1CCOc1ccccc1F.CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12.COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1OC.N#C/C(C(=O)COc1cccc2ccccc12)=C1\Cc2ccccc2N1.O=C(CCCCn1cccc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1.
What is the InChIKey of (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one?
The InChIKey is GLWLJMSWUINIMK-LKFDQRANSA-N. The full InChI is InChI=1S/C26H30N2O3.C25H27N3O3.C23H26FN3O2.C22H16N2O2.C18H17FN2O2S/c1-18-16-21-6-4-5-7-23(21)28(18)22-11-9-20(10-12-22)26(29)27-15-14-19-8-13-24(30-2)25(17-19)31-3;1-3-26(4-2)25(31)24(30)20-16-27(22-14-8-6-12-19(20)22)17-23(29)28-15-9-11-18-10-5-7-13-21(18)28;24-19-6-7-21-20(14-19)17(15-25-21)8-12-27-16-18(13-23(27)29)22(28)5-1-2-9-26-10-3-4-11-26;23-13-18(20-12-16-7-2-4-10-19(16)24-20)21(25)14-26-22-11-5-8-15-6-1-3-9-17(15)22;1-13(22)12-24-18-20-15-7-3-4-8-16(15)21(18)10-11-23-17-9-5-2-6-14(17)19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,27,29);5-8,10,12-14,16H,3-4,9,11,15,17H2,1-2H3;3-4,6-7,10-11,14-15,18,25H,1-2,5,8-9,12-13,16H2;1-11,24H,12,14H2;2-9H,10-12H2,1H3/b;;;20-18-;/t;;18-;;/m..0../s1.
What are the key properties of (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one?
(2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one has a molecular weight of 1916.32 g/mol, XLogP of 20.43, 33 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-dihydroindol-2-ylidene)-4-naphthalen-1-yloxy-3-oxobutanenitrile;2-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide;(4S)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(5-pyrrol-1-ylpentanoyl)pyrrolidin-2-one;1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one is sourced from PubChem (CID 158295647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).