2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C28H26N4O2 — CID 118537567

IUPAC2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1
InChIInChI=1S/C28H26N4O2/c29-17-22-15-21(5-8-27(22)34-18-19-1-2-19)24-9-10-30-28-25(24)16-26(31-28)20-3-6-23(7-4-20)32-11-13-33-14-12-32/h3-10,15-16,19H,1-2,11-14,18H2,(H,30,31)
InChIKeyMFXFIHHJKXXHQH-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.39
Rot. Bonds6

About 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537567) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537567
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1
InChIInChI=1S/C28H26N4O2/c29-17-22-15-21(5-8-27(22)34-18-19-1-2-19)24-9-10-30-28-25(24)16-26(31-28)20-3-6-23(7-4-20)32-11-13-33-14-12-32/h3-10,15-16,19H,1-2,11-14,18H2,(H,30,31)
InChIKeyMFXFIHHJKXXHQH-UHFFFAOYSA-N
XLogP5.39
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537567) is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is MFXFIHHJKXXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-17-22-15-21(5-8-27(22)34-18-19-1-2-19)24-9-10-30-28-25(24)16-26(31-28)20-3-6-23(7-4-20)32-11-13-33-14-12-32/h3-10,15-16,19H,1-2,11-14,18H2,(H,30,31).
What are the key properties of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 450.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).