[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane

C16H18BrN2OP — CID 143384686

IUPAC[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane
SMILESC/C=C\C=C(OC)/C(P)=C/Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H18BrN2OP/c1-3-4-5-14(20-2)15(21)7-6-11-9-18-16-13(11)8-12(17)10-19-16/h3-5,7-10H,6,21H2,1-2H3,(H,18,19)/b4-3-,14-5+,15-7-
InChIKeyUTSLHQDGHOYOBT-YXBLOTJVSA-N
MW365.21 g/mol
LogP4.73
Rot. Bonds5

About [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane

[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane (PubChem CID 143384686) has the molecular formula C16H18BrN2OP and a molecular weight of 365.21 g/mol. Its IUPAC name is [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane.

Molecular Properties

Compound Name[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane
PubChem CID143384686
Molecular FormulaC16H18BrN2OP
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane
SMILESC/C=C\C=C(OC)/C(P)=C/Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H18BrN2OP/c1-3-4-5-14(20-2)15(21)7-6-11-9-18-16-13(11)8-12(17)10-19-16/h3-5,7-10H,6,21H2,1-2H3,(H,18,19)/b4-3-,14-5+,15-7-
InChIKeyUTSLHQDGHOYOBT-YXBLOTJVSA-N
XLogP4.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane?
The IUPAC name of [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane (CID 143384686) is [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane.
What is the SMILES notation for [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane?
The canonical SMILES for [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane is C/C=C\C=C(OC)/C(P)=C/Cc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane?
The InChIKey is UTSLHQDGHOYOBT-YXBLOTJVSA-N. The full InChI is InChI=1S/C16H18BrN2OP/c1-3-4-5-14(20-2)15(21)7-6-11-9-18-16-13(11)8-12(17)10-19-16/h3-5,7-10H,6,21H2,1-2H3,(H,18,19)/b4-3-,14-5+,15-7-.
What are the key properties of [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane?
[(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane has a molecular weight of 365.21 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6Z)-1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methoxyocta-2,4,6-trien-3-yl]phosphane is sourced from PubChem (CID 143384686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).