2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

C21H25N3O4 — CID 66860003

IUPAC2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OC(C)CO)cc21)C(=O)O
InChIInChI=1S/C21H25N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-13(2)12-25/h6-11,13,25H,5,12H2,1-4H3,(H,26,27)
InChIKeyJHPNXEIHSPTCCH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.31
Rot. Bonds7

About 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66860003) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66860003
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OC(C)CO)cc21)C(=O)O
InChIInChI=1S/C21H25N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-13(2)12-25/h6-11,13,25H,5,12H2,1-4H3,(H,26,27)
InChIKeyJHPNXEIHSPTCCH-UHFFFAOYSA-N
XLogP3.31
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66860003) is 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OC(C)CO)cc21)C(=O)O.
What is the InChIKey of 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is JHPNXEIHSPTCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-13(2)12-25/h6-11,13,25H,5,12H2,1-4H3,(H,26,27).
What are the key properties of 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(1-hydroxypropan-2-yloxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66860003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).