4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile

C25H20N2O2 — CID 7670497

IUPAC4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESCCc1cccc2c(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)c[nH]c12
InChIInChI=1S/C25H20N2O2/c1-2-18-4-3-5-22-23(15-27-25(18)22)24(28)16-29-21-12-10-20(11-13-21)19-8-6-17(14-26)7-9-19/h3-13,15,27H,2,16H2,1H3
InChIKeyCFHMSRPQYOYAJL-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.53
Rot. Bonds6

About 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile

4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 7670497) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile
PubChem CID7670497
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESCCc1cccc2c(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)c[nH]c12
InChIInChI=1S/C25H20N2O2/c1-2-18-4-3-5-22-23(15-27-25(18)22)24(28)16-29-21-12-10-20(11-13-21)19-8-6-17(14-26)7-9-19/h3-13,15,27H,2,16H2,1H3
InChIKeyCFHMSRPQYOYAJL-UHFFFAOYSA-N
XLogP5.53
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile (CID 7670497) is 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile is CCc1cccc2c(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)c[nH]c12.
What is the InChIKey of 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile?
The InChIKey is CFHMSRPQYOYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-2-18-4-3-5-22-23(15-27-25(18)22)24(28)16-29-21-12-10-20(11-13-21)19-8-6-17(14-26)7-9-19/h3-13,15,27H,2,16H2,1H3.
What are the key properties of 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile?
4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 380.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 7670497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).