2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C31H32N4O3 — CID 118537440

IUPAC2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N4O3/c32-21-24-19-23(5-8-30(24)38-26-10-16-36-17-11-26)27-9-12-33-31-28(27)20-29(34-31)22-3-6-25(7-4-22)37-18-15-35-13-1-2-14-35/h3-9,12,19-20,26H,1-2,10-11,13-18H2,(H,33,34)
InChIKeyRGVXQILQOSLWGS-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.80
Rot. Bonds8

About 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537440) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537440
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N4O3/c32-21-24-19-23(5-8-30(24)38-26-10-16-36-17-11-26)27-9-12-33-31-28(27)20-29(34-31)22-3-6-25(7-4-22)37-18-15-35-13-1-2-14-35/h3-9,12,19-20,26H,1-2,10-11,13-18H2,(H,33,34)
InChIKeyRGVXQILQOSLWGS-UHFFFAOYSA-N
XLogP5.80
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537440) is 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is RGVXQILQOSLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c32-21-24-19-23(5-8-30(24)38-26-10-16-36-17-11-26)27-9-12-33-31-28(27)20-29(34-31)22-3-6-25(7-4-22)37-18-15-35-13-1-2-14-35/h3-9,12,19-20,26H,1-2,10-11,13-18H2,(H,33,34).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 508.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).