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

C32H32N4O4 — CID 118551812

IUPAC2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESCC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C32H32N4O4/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3/t21?,26-/m1/s1
InChIKeyUVDIJOXHULWIJV-ZTDHTWSHSA-N
MW536.63 g/mol
LogP4.57
Rot. Bonds6

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

2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551812) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551812
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESCC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C32H32N4O4/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3/t21?,26-/m1/s1
InChIKeyUVDIJOXHULWIJV-ZTDHTWSHSA-N
XLogP4.57
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-(2-hydroxypropanoyl)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

Related Compounds

US9714221, Example 30
CID 130233148
4-[2-Oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethoxy]benzonitrile
CID 17517004
5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551819
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551839
2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551903
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552170
5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552171
[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
CID 139396889
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 166841472
N-[3-[4-[3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxypropoxy]phenyl]phenyl]acetamide
CID 10205626
2-(2,3-Dimethylphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17513676
1-(4-methoxy-3-methylphenyl)-2-(phenoxyacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45181712

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551812) is 2-[(3R)-1-(2-hydroxypropanoyl)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-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is UVDIJOXHULWIJV-ZTDHTWSHSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3/t21?,26-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 536.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).