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

C22H25N3O3 — CID 66858849

IUPAC2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21)C(=O)O
InChIInChI=1S/C22H25N3O3/c1-4-16(22(26)27)11-19-14(2)23-24(3)21(19)25-10-9-17-7-8-18(12-20(17)25)28-13-15-5-6-15/h7-12,15H,4-6,13H2,1-3H3,(H,26,27)
InChIKeyWHQNCTWMOTYKLD-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.34
Rot. Bonds7

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

2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66858849) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66858849
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21)C(=O)O
InChIInChI=1S/C22H25N3O3/c1-4-16(22(26)27)11-19-14(2)23-24(3)21(19)25-10-9-17-7-8-18(12-20(17)25)28-13-15-5-6-15/h7-12,15H,4-6,13H2,1-3H3,(H,26,27)
InChIKeyWHQNCTWMOTYKLD-UHFFFAOYSA-N
XLogP4.34
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66858849) is 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21)C(=O)O.
What is the InChIKey of 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is WHQNCTWMOTYKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-16(22(26)27)11-19-14(2)23-24(3)21(19)25-10-9-17-7-8-18(12-20(17)25)28-13-15-5-6-15/h7-12,15H,4-6,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66858849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).