5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine

C18H21N2OP — CID 155462281

IUPAC5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCc1c[nH]c2ncc(-c3cc(C)cc(P(C)(C)=O)c3)cc12
InChIInChI=1S/C18H21N2OP/c1-5-13-10-19-18-17(13)9-15(11-20-18)14-6-12(2)7-16(8-14)22(3,4)21/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyGRZATPXALVOPCY-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.35
Rot. Bonds3

About 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine

5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 155462281) has the molecular formula C18H21N2OP and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID155462281
Molecular FormulaC18H21N2OP
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCc1c[nH]c2ncc(-c3cc(C)cc(P(C)(C)=O)c3)cc12
InChIInChI=1S/C18H21N2OP/c1-5-13-10-19-18-17(13)9-15(11-20-18)14-6-12(2)7-16(8-14)22(3,4)21/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyGRZATPXALVOPCY-UHFFFAOYSA-N
XLogP4.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine (CID 155462281) is 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine is CCc1c[nH]c2ncc(-c3cc(C)cc(P(C)(C)=O)c3)cc12.
What is the InChIKey of 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GRZATPXALVOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2OP/c1-5-13-10-19-18-17(13)9-15(11-20-18)14-6-12(2)7-16(8-14)22(3,4)21/h6-11H,5H2,1-4H3,(H,19,20).
What are the key properties of 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 312.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-dimethylphosphoryl-5-methylphenyl)-3-ethyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155462281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).