4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

C22H23N3O2 — CID 155180369

IUPAC4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1cnc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c2c1
InChIInChI=1S/C22H23N3O2/c26-11-5-4-6-17-14-19-20(16-25-9-12-27-13-10-25)21(24-22(19)23-15-17)18-7-2-1-3-8-18/h1-3,7-8,14-15,26H,5,9-13,16H2,(H,23,24)
InChIKeyCALWXDRWCMQQMA-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.80
Rot. Bonds4

About 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (PubChem CID 155180369) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
PubChem CID155180369
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
SMILESOCCC#Cc1cnc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c2c1
InChIInChI=1S/C22H23N3O2/c26-11-5-4-6-17-14-19-20(16-25-9-12-27-13-10-25)21(24-22(19)23-15-17)18-7-2-1-3-8-18/h1-3,7-8,14-15,26H,5,9-13,16H2,(H,23,24)
InChIKeyCALWXDRWCMQQMA-UHFFFAOYSA-N
XLogP2.80
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (CID 155180369) is 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is OCCC#Cc1cnc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c2c1.
What is the InChIKey of 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The InChIKey is CALWXDRWCMQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-11-5-4-6-17-14-19-20(16-25-9-12-27-13-10-25)21(24-22(19)23-15-17)18-7-2-1-3-8-18/h1-3,7-8,14-15,26H,5,9-13,16H2,(H,23,24).
What are the key properties of 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol has a molecular weight of 361.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(morpholin-4-ylmethyl)-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 155180369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).