2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

C31H30F2N4O2 — CID 118551903

IUPAC2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(CC(F)F)C1
InChIInChI=1S/C31H30F2N4O2/c32-31(33)20-36-11-10-25(19-36)39-30-9-6-22(16-23(30)18-34)26-2-1-3-28-27(26)17-29(35-28)21-4-7-24(8-5-21)37-12-14-38-15-13-37/h1-9,16-17,25,31,35H,10-15,19-20H2/t25-/m1/s1
InChIKeyJXVBPCXHJGGUIN-RUZDIDTESA-N
MW528.60 g/mol
LogP5.93
Rot. Bonds7

About 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551903) has the molecular formula C31H30F2N4O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551903
Molecular FormulaC31H30F2N4O2
Molecular Weight528.60 g/mol
Exact Mass528.23
IUPAC Name2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(CC(F)F)C1
InChIInChI=1S/C31H30F2N4O2/c32-31(33)20-36-11-10-25(19-36)39-30-9-6-22(16-23(30)18-34)26-2-1-3-28-27(26)17-29(35-28)21-4-7-24(8-5-21)37-12-14-38-15-13-37/h1-9,16-17,25,31,35H,10-15,19-20H2/t25-/m1/s1
InChIKeyJXVBPCXHJGGUIN-RUZDIDTESA-N
XLogP5.93
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.93
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-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-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-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551903) is 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(CC(F)F)C1.
What is the InChIKey of 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is JXVBPCXHJGGUIN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30F2N4O2/c32-31(33)20-36-11-10-25(19-36)39-30-9-6-22(16-23(30)18-34)26-2-1-3-28-27(26)17-29(35-28)21-4-7-24(8-5-21)37-12-14-38-15-13-37/h1-9,16-17,25,31,35H,10-15,19-20H2/t25-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 528.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).