(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

C77H75N9O9 — CID 158366470

About (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

(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 (PubChem CID 158366470) has the molecular formula C77H75N9O9 and a molecular weight of 1270.50 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-[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-[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: 158366470
• Molecular Formula: C77H75N9O9
• Molecular Weight: 1270.50 g/mol
• Exact Mass: 1269.57
• IUPAC Name: (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
• SMILES: CN(C)C(=O)/C=C/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
• InChI: InChI=1S/C28H28N2O4.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;1-28(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;3-9,14-15,20,27H,10-13H2,1-2H3;2-7,10,13-14,18,27H,8-9,11-12H2,1H3/b;9-7+
• InChIKey: GUCALJWPJORLBG-DEVHQQBSSA-N
• XLogP: 14.00
• TPSA: 227.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.50
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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-[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-[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) is (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.

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-[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-[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.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-[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 GUCALJWPJORLBG-DEVHQQBSSA-N. The full InChI is InChI=1S/C28H28N2O4.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;1-28(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;3-9,14-15,20,27H,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-[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-[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 1270.50 g/mol, XLogP of 14.00, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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-[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 158366470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).