(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C102H98N12O12 — CID 161002859

IUPAC(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN(C)C(=O)/C=C/c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cc1noc(C)c1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.N#Cc1cc(-c2ccnc3c2C=C(C2=CCC4(CC2)OCCO4)C3)ccc1OC1CCOCC1
InChIInChI=1S/C28H28N2O4.C25H23N3O3.C25H25N3O3.C24H22N4O2/c29-18-22-15-20(1-2-27(22)34-23-6-11-31-12-7-23)24-5-10-30-26-17-21(16-25(24)26)19-3-8-28(9-4-19)32-13-14-33-28;1-15-25(16(2)31-28-15)23-13-21-20(4-3-5-22(21)27-23)17-6-7-24(18(12-17)14-26)30-19-8-10-29-11-9-19;1-28(2)25(29)9-7-19-15-22-21(4-3-5-23(22)27-19)17-6-8-24(18(14-17)16-26)31-20-10-12-30-13-11-20;1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h1-3,5,10,15-16,23H,4,6-9,11-14,17H2;3-7,12-13,19,27H,8-11H2,1-2H3;3-9,14-15,20,27H,10-13H2,1-2H3;2-7,10,13-14,18,27H,8-9,11-12H2,1H3/b;;9-7+;
InChIKeyTWCNVIOURQBHKM-LACIIECRSA-N
MW1683.98 g/mol
LogP19.54
Rot. Bonds17

About (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 161002859) has the molecular formula C102H98N12O12 and a molecular weight of 1683.98 g/mol. Its IUPAC name is (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID161002859
Molecular FormulaC102H98N12O12
Molecular Weight1683.98 g/mol
Exact Mass1682.74
IUPAC Name(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN(C)C(=O)/C=C/c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cc1noc(C)c1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.N#Cc1cc(-c2ccnc3c2C=C(C2=CCC4(CC2)OCCO4)C3)ccc1OC1CCOCC1
InChIInChI=1S/C28H28N2O4.C25H23N3O3.C25H25N3O3.C24H22N4O2/c29-18-22-15-20(1-2-27(22)34-23-6-11-31-12-7-23)24-5-10-30-26-17-21(16-25(24)26)19-3-8-28(9-4-19)32-13-14-33-28;1-15-25(16(2)31-28-15)23-13-21-20(4-3-5-22(21)27-23)17-6-7-24(18(12-17)14-26)30-19-8-10-29-11-9-19;1-28(2)25(29)9-7-19-15-22-21(4-3-5-23(22)27-19)17-6-8-24(18(14-17)16-26)31-20-10-12-30-13-11-20;1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h1-3,5,10,15-16,23H,4,6-9,11-14,17H2;3-7,12-13,19,27H,8-11H2,1-2H3;3-9,14-15,20,27H,10-13H2,1-2H3;2-7,10,13-14,18,27H,8-9,11-12H2,1H3/b;;9-7+;
InChIKeyTWCNVIOURQBHKM-LACIIECRSA-N
XLogP19.54
TPSA311.88 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.98
LogP ≤ 519.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-4,6-dimethyl-[1,2]oxazolo[4,5-c]pyridine;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-[1,2]oxazolo[4,5-c]pyridine;2-methyl-2-[3-[[4,5,6-trimethyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile
CID 159424414
cumene;2-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-1H-indazole;2-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158304437
(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158366470
3-(4-Dibenzofuran-2-ylpyrazol-1-yl)-5-triphenylen-2-ylpyridine;1-[[4-[(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]phenyl]methyl]-3,5-dimethyl-4-phenylpyrazole;3-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-5-pyrazol-1-yl-1,2-oxazole
CID 161682850
(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 161910255
(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 162211562
4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-pyridin-3-ylbutanamide;4-[4-(6-methoxy-3-pyridinyl)phenyl]-N-pyridin-3-ylbutanamide;4-[4-(1-methylindazol-6-yl)phenyl]-N-pyridin-3-ylbutanamide;4-[4-(2-methylindazol-4-yl)phenyl]-N-pyridin-3-ylbutanamide;4-[4-(2-methylindazol-5-yl)phenyl]-N-pyridin-3-ylbutanamide;4-[4-(1-methylindol-5-yl)phenyl]-N-pyridin-3-ylbutanamide
CID 165080197

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 161002859) is (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN(C)C(=O)/C=C/c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cc1noc(C)c1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.Cn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.N#Cc1cc(-c2ccnc3c2C=C(C2=CCC4(CC2)OCCO4)C3)ccc1OC1CCOCC1.
What is the InChIKey of (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is TWCNVIOURQBHKM-LACIIECRSA-N. The full InChI is InChI=1S/C28H28N2O4.C25H23N3O3.C25H25N3O3.C24H22N4O2/c29-18-22-15-20(1-2-27(22)34-23-6-11-31-12-7-23)24-5-10-30-26-17-21(16-25(24)26)19-3-8-28(9-4-19)32-13-14-33-28;1-15-25(16(2)31-28-15)23-13-21-20(4-3-5-22(21)27-23)17-6-7-24(18(12-17)14-26)30-19-8-10-29-11-9-19;1-28(2)25(29)9-7-19-15-22-21(4-3-5-23(22)27-19)17-6-8-24(18(14-17)16-26)31-20-10-12-30-13-11-20;1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h1-3,5,10,15-16,23H,4,6-9,11-14,17H2;3-7,12-13,19,27H,8-11H2,1-2H3;3-9,14-15,20,27H,10-13H2,1-2H3;2-7,10,13-14,18,27H,8-9,11-12H2,1H3/b;;9-7+;.
What are the key properties of (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
(E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1683.98 g/mol, XLogP of 19.54, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-N,N-dimethylprop-2-enamide;5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 161002859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).