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

C30H25FN4O4 — CID 90209834

IUPAC4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid
SMILESCC(=O)/C(=C(\Nc1ccc2c(c1)CCN2C(=O)Cn1cccn1)c1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H25FN4O4/c1-19(36)28(20-3-5-22(6-4-20)30(38)39)29(21-7-9-24(31)10-8-21)33-25-11-12-26-23(17-25)13-16-35(26)27(37)18-34-15-2-14-32-34/h2-12,14-15,17,33H,13,16,18H2,1H3,(H,38,39)/b29-28+
InChIKeyMGGJACPPLOBBPQ-ZQHSETAFSA-N
MW524.55 g/mol
LogP4.88
Rot. Bonds8

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

4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid (PubChem CID 90209834) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid
PubChem CID90209834
Molecular FormulaC30H25FN4O4
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC Name4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid
SMILESCC(=O)/C(=C(\Nc1ccc2c(c1)CCN2C(=O)Cn1cccn1)c1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H25FN4O4/c1-19(36)28(20-3-5-22(6-4-20)30(38)39)29(21-7-9-24(31)10-8-21)33-25-11-12-26-23(17-25)13-16-35(26)27(37)18-34-15-2-14-32-34/h2-12,14-15,17,33H,13,16,18H2,1H3,(H,38,39)/b29-28+
InChIKeyMGGJACPPLOBBPQ-ZQHSETAFSA-N
XLogP4.88
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
CID 123142127
4-fluoro-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16834722
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[2-(triazol-1-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 115348069
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 18206710
N-(1-benzoyl-2,3-dihydroindol-5-yl)-2-ethyl-4-fluorobenzamide
CID 175211818
1-propanoyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55788815
4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
CID 110452215
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719141
1-(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110737728
ethyl 2-[(1-benzoyl-2,3-dihydroindol-5-yl)amino]-2-oxoacetate
CID 112506147
N-(1-acetyl-2,3-dihydroindol-5-yl)-1-(aminomethyl)cyclopropane-1-carboxamide
CID 115452391

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid?
The IUPAC name of 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid (CID 90209834) is 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid is CC(=O)/C(=C(\Nc1ccc2c(c1)CCN2C(=O)Cn1cccn1)c1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid?
The InChIKey is MGGJACPPLOBBPQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-19(36)28(20-3-5-22(6-4-20)30(38)39)29(21-7-9-24(31)10-8-21)33-25-11-12-26-23(17-25)13-16-35(26)27(37)18-34-15-2-14-32-34/h2-12,14-15,17,33H,13,16,18H2,1H3,(H,38,39)/b29-28+.
What are the key properties of 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid?
4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid has a molecular weight of 524.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoic acid is sourced from PubChem (CID 90209834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).