4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

C26H29N5O3S — CID 59128661

IUPAC4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCOCC3)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29N5O3S/c1-20(2)14-21-15-24-25(22-17-28-30(18-22)9-8-29-10-12-34-13-11-29)19-31(26(24)27-16-21)35(32,33)23-6-4-3-5-7-23/h3-7,14-19H,8-13H2,1-2H3
InChIKeyJTAXLPLCRATTDI-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.89
Rot. Bonds7

About 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 59128661) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID59128661
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCOCC3)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29N5O3S/c1-20(2)14-21-15-24-25(22-17-28-30(18-22)9-8-29-10-12-34-13-11-29)19-31(26(24)27-16-21)35(32,33)23-6-4-3-5-7-23/h3-7,14-19H,8-13H2,1-2H3
InChIKeyJTAXLPLCRATTDI-UHFFFAOYSA-N
XLogP3.89
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 59128661) is 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is CC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCOCC3)c1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is JTAXLPLCRATTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-20(2)14-21-15-24-25(22-17-28-30(18-22)9-8-29-10-12-34-13-11-29)19-31(26(24)27-16-21)35(32,33)23-6-4-3-5-7-23/h3-7,14-19H,8-13H2,1-2H3.
What are the key properties of 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 491.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 59128661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).