3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C111H100N16O11 — CID 161343219

IUPAC3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCNC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.CNC(=O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H30N4O3.2C27H24N4O3.C27H22N4O2/c31-19-24-17-22(4-5-29(24)37-25-7-12-35-13-8-25)26-6-9-32-30-27(26)18-28(33-30)23-3-1-2-21(16-23)20-34-10-14-36-15-11-34;1-29-27(32)18-4-2-17(3-5-18)24-15-23-22(8-11-30-26(23)31-24)19-6-7-25(20(14-19)16-28)34-21-9-12-33-13-10-21;1-29-27(32)19-4-2-3-18(14-19)24-15-23-22(7-10-30-26(23)31-24)17-5-6-25(20(13-17)16-28)34-21-8-11-33-12-9-21;28-16-19-13-17(5-6-26(19)33-20-8-11-32-12-9-20)21-7-10-29-27-22(21)15-25(31-27)24-14-18-3-1-2-4-23(18)30-24/h1-6,9,16-18,25H,7-8,10-15,20H2,(H,32,33);2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,32)(H,30,31);2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,29,32)(H,30,31);1-7,10,13-15,20,30H,8-9,11-12H2,(H,29,31)
InChIKeyVMYIVJXUJZYGHT-UHFFFAOYSA-N
MW1834.12 g/mol
LogP20.34
Rot. Bonds20

About 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 161343219) has the molecular formula C111H100N16O11 and a molecular weight of 1834.12 g/mol. Its IUPAC name is 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID161343219
Molecular FormulaC111H100N16O11
Molecular Weight1834.12 g/mol
Exact Mass1832.78
IUPAC Name3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCNC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.CNC(=O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H30N4O3.2C27H24N4O3.C27H22N4O2/c31-19-24-17-22(4-5-29(24)37-25-7-12-35-13-8-25)26-6-9-32-30-27(26)18-28(33-30)23-3-1-2-21(16-23)20-34-10-14-36-15-11-34;1-29-27(32)18-4-2-17(3-5-18)24-15-23-22(8-11-30-26(23)31-24)19-6-7-25(20(14-19)16-28)34-21-9-12-33-13-10-21;1-29-27(32)19-4-2-3-18(14-19)24-15-23-22(7-10-30-26(23)31-24)17-5-6-25(20(13-17)16-28)34-21-8-11-33-12-9-21;28-16-19-13-17(5-6-26(19)33-20-8-11-32-12-9-20)21-7-10-29-27-22(21)15-25(31-27)24-14-18-3-1-2-4-23(18)30-24/h1-6,9,16-18,25H,7-8,10-15,20H2,(H,32,33);2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,32)(H,30,31);2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,29,32)(H,30,31);1-7,10,13-15,20,30H,8-9,11-12H2,(H,29,31)
InChIKeyVMYIVJXUJZYGHT-UHFFFAOYSA-N
XLogP20.34
TPSA370.18 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001834.12
LogP ≤ 520.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 161343219) is 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CNC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.CNC(=O)c1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)c1.N#Cc1cc(-c2ccnc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is VMYIVJXUJZYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.2C27H24N4O3.C27H22N4O2/c31-19-24-17-22(4-5-29(24)37-25-7-12-35-13-8-25)26-6-9-32-30-27(26)18-28(33-30)23-3-1-2-21(16-23)20-34-10-14-36-15-11-34;1-29-27(32)18-4-2-17(3-5-18)24-15-23-22(8-11-30-26(23)31-24)19-6-7-25(20(14-19)16-28)34-21-9-12-33-13-10-21;1-29-27(32)19-4-2-3-18(14-19)24-15-23-22(7-10-30-26(23)31-24)17-5-6-25(20(13-17)16-28)34-21-8-11-33-12-9-21;28-16-19-13-17(5-6-26(19)33-20-8-11-32-12-9-20)21-7-10-29-27-22(21)15-25(31-27)24-14-18-3-1-2-4-23(18)30-24/h1-6,9,16-18,25H,7-8,10-15,20H2,(H,32,33);2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,32)(H,30,31);2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,29,32)(H,30,31);1-7,10,13-15,20,30H,8-9,11-12H2,(H,29,31).
What are the key properties of 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1834.12 g/mol, XLogP of 20.34, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylbenzamide;5-[2-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 161343219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).