5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile

C34H31N5O4S — CID 118537524

IUPAC5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@H]1CCNC1
InChIInChI=1S/C34H31N5O4S/c35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2/t28-/m0/s1
InChIKeyHXBBSXBITSNDHN-NDEPHWFRSA-N
MW605.72 g/mol
LogP5.06
Rot. Bonds7

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537524) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537524
Molecular FormulaC34H31N5O4S
Molecular Weight605.72 g/mol
Exact Mass605.21
IUPAC Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@H]1CCNC1
InChIInChI=1S/C34H31N5O4S/c35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2/t28-/m0/s1
InChIKeyHXBBSXBITSNDHN-NDEPHWFRSA-N
XLogP5.06
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile (CID 118537524) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@H]1CCNC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is HXBBSXBITSNDHN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H31N5O4S/c35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2/t28-/m0/s1.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 605.72 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).