5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C32H29N3O5S — CID 118537459

IUPAC5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O5S/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2
InChIKeyVWKMDJZJBJEPLK-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.15
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537459) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537459
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O5S/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2
InChIKeyVWKMDJZJBJEPLK-UHFFFAOYSA-N
XLogP5.15
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537459) is 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is VWKMDJZJBJEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 567.67 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).