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

C36H34N4O5S — CID 118537462

IUPAC5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H34N4O5S/c1-25-21-28(39-15-19-44-20-16-39)8-9-31(25)34-23-33-32(11-14-38-36(33)40(34)46(41,42)30-5-3-2-4-6-30)26-7-10-35(27(22-26)24-37)45-29-12-17-43-18-13-29/h2-11,14,21-23,29H,12-13,15-20H2,1H3
InChIKeySEAMVIWPNOTXGO-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.18
Rot. Bonds7

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

5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537462) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537462
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H34N4O5S/c1-25-21-28(39-15-19-44-20-16-39)8-9-31(25)34-23-33-32(11-14-38-36(33)40(34)46(41,42)30-5-3-2-4-6-30)26-7-10-35(27(22-26)24-37)45-29-12-17-43-18-13-29/h2-11,14,21-23,29H,12-13,15-20H2,1H3
InChIKeySEAMVIWPNOTXGO-UHFFFAOYSA-N
XLogP6.18
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537462) is 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SEAMVIWPNOTXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-25-21-28(39-15-19-44-20-16-39)8-9-31(25)34-23-33-32(11-14-38-36(33)40(34)46(41,42)30-5-3-2-4-6-30)26-7-10-35(27(22-26)24-37)45-29-12-17-43-18-13-29/h2-11,14,21-23,29H,12-13,15-20H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 634.76 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(2-methyl-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).