methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate

C31H27FN4O4 — CID 90210033

IUPACmethyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CCN3C(=O)Cn2cccn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN4O4/c1-20(37)29(21-4-6-23(7-5-21)31(39)40-2)30(22-8-10-25(32)11-9-22)34-26-12-13-27-24(18-26)14-17-36(27)28(38)19-35-16-3-15-33-35/h3-13,15-16,18,34H,14,17,19H2,1-2H3/b30-29+
InChIKeyAVZXSIDXCSUFMA-QVIHXGFCSA-N
MW538.58 g/mol
LogP4.97
Rot. Bonds8

About methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate

methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate (PubChem CID 90210033) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate
PubChem CID90210033
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Namemethyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CCN3C(=O)Cn2cccn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN4O4/c1-20(37)29(21-4-6-23(7-5-21)31(39)40-2)30(22-8-10-25(32)11-9-22)34-26-12-13-27-24(18-26)14-17-36(27)28(38)19-35-16-3-15-33-35/h3-13,15-16,18,34H,14,17,19H2,1-2H3/b30-29+
InChIKeyAVZXSIDXCSUFMA-QVIHXGFCSA-N
XLogP4.97
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate (CID 90210033) is methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CCN3C(=O)Cn2cccn2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate?
The InChIKey is AVZXSIDXCSUFMA-QVIHXGFCSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-20(37)29(21-4-6-23(7-5-21)31(39)40-2)30(22-8-10-25(32)11-9-22)34-26-12-13-27-24(18-26)14-17-36(27)28(38)19-35-16-3-15-33-35/h3-13,15-16,18,34H,14,17,19H2,1-2H3/b30-29+.
What are the key properties of methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate?
methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate has a molecular weight of 538.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate is sourced from PubChem (CID 90210033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).