ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C37H44N4O3 — CID 144973059

IUPACethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=CC=C(C)C.CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H28N4O3.C6H10.C2H6/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-4-5-6(2)3;1-2/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-5H,1H2,2-3H3;1-2H3
InChIKeyKAFQKHHHCVUZSP-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.33
Rot. Bonds6

About ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973059) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Nameethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID144973059
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC Nameethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=CC=C(C)C.CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H28N4O3.C6H10.C2H6/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-4-5-6(2)3;1-2/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-5H,1H2,2-3H3;1-2H3
InChIKeyKAFQKHHHCVUZSP-UHFFFAOYSA-N
XLogP8.33
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gdc-0425
CID 58266779
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 51049969
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
1-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10885231
2-[2-(dimethylamino)ethoxy]-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60154732
4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194540
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylmethoxyphenyl)-9H-pyrido[2,3-b]indole
CID 72194541
4-[(E)-2-(2-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194676
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-9H-pyrido[2,3-b]indole
CID 72194677

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973059) is ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is C=CC=C(C)C.CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KAFQKHHHCVUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C6H10.C2H6/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;1-4-5-6(2)3;1-2/h1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);4-5H,1H2,2-3H3;1-2H3.
What are the key properties of ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 592.78 g/mol, XLogP of 8.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylpenta-1,3-diene;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).