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

C33H35N5O3 — CID 118551823

IUPAC2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESCN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C33H35N5O3/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3/t27-/m1/s1
InChIKeyBQRZERQUZMJCAX-HHHXNRCGSA-N
MW549.68 g/mol
LogP4.75
Rot. Bonds7

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

2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551823) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551823
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESCN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C33H35N5O3/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3/t27-/m1/s1
InChIKeyBQRZERQUZMJCAX-HHHXNRCGSA-N
XLogP4.75
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551823) is 2-[(3R)-1-[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is CN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is BQRZERQUZMJCAX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 549.68 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).