5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C32H32FN3O3 — CID 118552171

IUPAC5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)ccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H32FN3O3/c33-28-8-9-29-27(32(28)23-5-10-31(24(19-23)21-34)39-26-11-16-37-17-12-26)20-30(35-29)22-3-6-25(7-4-22)38-18-15-36-13-1-2-14-36/h3-10,19-20,26,35H,1-2,11-18H2
InChIKeyQSDRFQMMOXDMJO-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.55
Rot. Bonds8

About 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552171) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118552171
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Name5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)ccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H32FN3O3/c33-28-8-9-29-27(32(28)23-5-10-31(24(19-23)21-34)39-26-11-16-37-17-12-26)20-30(35-29)22-3-6-25(7-4-22)38-18-15-36-13-1-2-14-36/h3-10,19-20,26,35H,1-2,11-18H2
InChIKeyQSDRFQMMOXDMJO-UHFFFAOYSA-N
XLogP6.55
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552171) is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)ccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QSDRFQMMOXDMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c33-28-8-9-29-27(32(28)23-5-10-31(24(19-23)21-34)39-26-11-16-37-17-12-26)20-30(35-29)22-3-6-25(7-4-22)38-18-15-36-13-1-2-14-36/h3-10,19-20,26,35H,1-2,11-18H2.
What are the key properties of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 525.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).