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

C33H26N4O2 — CID 118537505

IUPAC5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-c5cc6ccccc6[nH]5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O2/c34-20-25-17-23(9-10-32(25)39-26-12-15-38-16-13-26)27-11-14-35-33-28(27)19-31(37-33)22-7-5-21(6-8-22)30-18-24-3-1-2-4-29(24)36-30/h1-11,14,17-19,26,36H,12-13,15-16H2,(H,35,37)
InChIKeyKWNKVFIZFIBICB-UHFFFAOYSA-N
MW510.60 g/mol
LogP7.47
Rot. Bonds5

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

5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537505) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537505
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-c5cc6ccccc6[nH]5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O2/c34-20-25-17-23(9-10-32(25)39-26-12-15-38-16-13-26)27-11-14-35-33-28(27)19-31(37-33)22-7-5-21(6-8-22)30-18-24-3-1-2-4-29(24)36-30/h1-11,14,17-19,26,36H,12-13,15-16H2,(H,35,37)
InChIKeyKWNKVFIZFIBICB-UHFFFAOYSA-N
XLogP7.47
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537505) is 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-c5cc6ccccc6[nH]5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KWNKVFIZFIBICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c34-20-25-17-23(9-10-32(25)39-26-12-15-38-16-13-26)27-11-14-35-33-28(27)19-31(37-33)22-7-5-21(6-8-22)30-18-24-3-1-2-4-29(24)36-30/h1-11,14,17-19,26,36H,12-13,15-16H2,(H,35,37).
What are the key properties of 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 510.60 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).