3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

C29H22FN5O4 — CID 136600535

IUPAC3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccc(F)cc3)c(O)[nH]c2c1
InChIInChI=1S/C29H22FN5O4/c30-20-5-2-17(3-6-20)27(26-22-8-4-19(29(38)39)15-23(22)33-28(26)37)32-21-7-9-24-18(14-21)10-13-35(24)25(36)16-34-12-1-11-31-34/h1-9,11-12,14-15,33,37H,10,13,16H2,(H,38,39)/b32-27+
InChIKeyHPLGEDDKZLMCRG-QVAGMWBUSA-N
MW523.52 g/mol
LogP4.67
Rot. Bonds6

About 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (PubChem CID 136600535) has the molecular formula C29H22FN5O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
PubChem CID136600535
Molecular FormulaC29H22FN5O4
Molecular Weight523.52 g/mol
Exact Mass523.17
IUPAC Name3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccc(F)cc3)c(O)[nH]c2c1
InChIInChI=1S/C29H22FN5O4/c30-20-5-2-17(3-6-20)27(26-22-8-4-19(29(38)39)15-23(22)33-28(26)37)32-21-7-9-24-18(14-21)10-13-35(24)25(36)16-34-12-1-11-31-34/h1-9,11-12,14-15,33,37H,10,13,16H2,(H,38,39)/b32-27+
InChIKeyHPLGEDDKZLMCRG-QVAGMWBUSA-N
XLogP4.67
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (CID 136600535) is 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccc(F)cc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The InChIKey is HPLGEDDKZLMCRG-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H22FN5O4/c30-20-5-2-17(3-6-20)27(26-22-8-4-19(29(38)39)15-23(22)33-28(26)37)32-21-7-9-24-18(14-21)10-13-35(24)25(36)16-34-12-1-11-31-34/h1-9,11-12,14-15,33,37H,10,13,16H2,(H,38,39)/b32-27+.
What are the key properties of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid has a molecular weight of 523.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is sourced from PubChem (CID 136600535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).