5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H30FN3O4 — CID 118552170

IUPAC5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C31H30FN3O4/c1-36-30-17-20(2-6-28(30)35-10-14-38-15-11-35)27-18-24-26(34-27)5-4-25(32)31(24)21-3-7-29(22(16-21)19-33)39-23-8-12-37-13-9-23/h2-7,16-18,23,34H,8-15H2,1H3
InChIKeyGNEHVYBSTZBTJS-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.92
Rot. Bonds6

About 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552170) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118552170
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C31H30FN3O4/c1-36-30-17-20(2-6-28(30)35-10-14-38-15-11-35)27-18-24-26(34-27)5-4-25(32)31(24)21-3-7-29(22(16-21)19-33)39-23-8-12-37-13-9-23/h2-7,16-18,23,34H,8-15H2,1H3
InChIKeyGNEHVYBSTZBTJS-UHFFFAOYSA-N
XLogP5.92
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552170) is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)ccc1N1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GNEHVYBSTZBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-36-30-17-20(2-6-28(30)35-10-14-38-15-11-35)27-18-24-26(34-27)5-4-25(32)31(24)21-3-7-29(22(16-21)19-33)39-23-8-12-37-13-9-23/h2-7,16-18,23,34H,8-15H2,1H3.
What are the key properties of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 527.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).