3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol

C21H27FN3OP — CID 136617461

IUPAC3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc2cc(-c3n[nH]c(/C=C(\C)C(F)P)c3C)[nH]c2c1
InChIInChI=1S/C21H27FN3OP/c1-5-21(26,6-2)15-8-7-14-10-18(23-17(14)11-15)19-13(4)16(24-25-19)9-12(3)20(22)27/h7-11,20,23,26H,5-6,27H2,1-4H3,(H,24,25)/b12-9+
InChIKeyGUHBQIMKUUEYEC-FMIVXFBMSA-N
MW387.44 g/mol
LogP5.45
Rot. Bonds6

About 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol

3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol (PubChem CID 136617461) has the molecular formula C21H27FN3OP and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol
PubChem CID136617461
Molecular FormulaC21H27FN3OP
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc2cc(-c3n[nH]c(/C=C(\C)C(F)P)c3C)[nH]c2c1
InChIInChI=1S/C21H27FN3OP/c1-5-21(26,6-2)15-8-7-14-10-18(23-17(14)11-15)19-13(4)16(24-25-19)9-12(3)20(22)27/h7-11,20,23,26H,5-6,27H2,1-4H3,(H,24,25)/b12-9+
InChIKeyGUHBQIMKUUEYEC-FMIVXFBMSA-N
XLogP5.45
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.45
H-Bond Donors ≤ 53
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 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol?
The IUPAC name of 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol (CID 136617461) is 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol.
What is the SMILES notation for 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol?
The canonical SMILES for 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol is CCC(O)(CC)c1ccc2cc(-c3n[nH]c(/C=C(\C)C(F)P)c3C)[nH]c2c1.
What is the InChIKey of 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol?
The InChIKey is GUHBQIMKUUEYEC-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H27FN3OP/c1-5-21(26,6-2)15-8-7-14-10-18(23-17(14)11-15)19-13(4)16(24-25-19)9-12(3)20(22)27/h7-11,20,23,26H,5-6,27H2,1-4H3,(H,24,25)/b12-9+.
What are the key properties of 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol?
3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol has a molecular weight of 387.44 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(E)-3-fluoro-2-methyl-3-phosphanylprop-1-enyl]-4-methyl-1H-pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol is sourced from PubChem (CID 136617461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).