5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C32H29N3O4 — CID 118551811

IUPAC5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O4/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26/h1-7,16-18,25-26,35H,8-15H2
InChIKeyRNQVSKUKWPMDQM-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.36
Rot. Bonds6

About 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551811) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551811
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O4/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26/h1-7,16-18,25-26,35H,8-15H2
InChIKeyRNQVSKUKWPMDQM-UHFFFAOYSA-N
XLogP6.36
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551811) is 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RNQVSKUKWPMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26/h1-7,16-18,25-26,35H,8-15H2.
What are the key properties of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 519.60 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).