5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile

C32H32N4O3 — CID 118551820

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1
InChIInChI=1S/C32H32N4O3/c33-18-24-16-23(6-9-32(24)39-27-10-11-36(19-27)26-20-38-21-26)28-2-1-3-30-29(28)17-31(34-30)22-4-7-25(8-5-22)35-12-14-37-15-13-35/h1-9,16-17,26-27,34H,10-15,19-21H2/t27-/m1/s1
InChIKeyBVJPRWQOMAOIGK-HHHXNRCGSA-N
MW520.63 g/mol
LogP5.06
Rot. Bonds6

About 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile

5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118551820) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118551820
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1
InChIInChI=1S/C32H32N4O3/c33-18-24-16-23(6-9-32(24)39-27-10-11-36(19-27)26-20-38-21-26)28-2-1-3-30-29(28)17-31(34-30)22-4-7-25(8-5-22)35-12-14-37-15-13-35/h1-9,16-17,26-27,34H,10-15,19-21H2/t27-/m1/s1
InChIKeyBVJPRWQOMAOIGK-HHHXNRCGSA-N
XLogP5.06
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.06
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 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (CID 118551820) is 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is BVJPRWQOMAOIGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H32N4O3/c33-18-24-16-23(6-9-32(24)39-27-10-11-36(19-27)26-20-38-21-26)28-2-1-3-30-29(28)17-31(34-30)22-4-7-25(8-5-22)35-12-14-37-15-13-35/h1-9,16-17,26-27,34H,10-15,19-21H2/t27-/m1/s1.
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 520.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118551820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).