2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline

C17H19FN3P — CID 155462041

IUPAC2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline
SMILESCCc1c[nH]c2ncc(-c3ccc(F)c(P(C)C)c3N)cc12
InChIInChI=1S/C17H19FN3P/c1-4-10-8-20-17-13(10)7-11(9-21-17)12-5-6-14(18)16(15(12)19)22(2)3/h5-9H,4,19H2,1-3H3,(H,20,21)
InChIKeyWRBHLCKAZVGKRL-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.88
Rot. Bonds3

About 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline

2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline (PubChem CID 155462041) has the molecular formula C17H19FN3P and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline
PubChem CID155462041
Molecular FormulaC17H19FN3P
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline
SMILESCCc1c[nH]c2ncc(-c3ccc(F)c(P(C)C)c3N)cc12
InChIInChI=1S/C17H19FN3P/c1-4-10-8-20-17-13(10)7-11(9-21-17)12-5-6-14(18)16(15(12)19)22(2)3/h5-9H,4,19H2,1-3H3,(H,20,21)
InChIKeyWRBHLCKAZVGKRL-UHFFFAOYSA-N
XLogP3.88
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline?
The IUPAC name of 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline (CID 155462041) is 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline.
What is the SMILES notation for 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline?
The canonical SMILES for 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline is CCc1c[nH]c2ncc(-c3ccc(F)c(P(C)C)c3N)cc12.
What is the InChIKey of 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline?
The InChIKey is WRBHLCKAZVGKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN3P/c1-4-10-8-20-17-13(10)7-11(9-21-17)12-5-6-14(18)16(15(12)19)22(2)3/h5-9H,4,19H2,1-3H3,(H,20,21).
What are the key properties of 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline?
2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline has a molecular weight of 315.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphanyl-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluoroaniline is sourced from PubChem (CID 155462041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).