3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide

C27H23FN4O3 — CID 4043700

IUPAC3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide
SMILESCC(C(=O)NNC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H23FN4O3/c1-16(25(33)29-30-26(34)17-8-7-9-18(28)14-17)32-24(20-11-3-4-12-21(20)27(32)35)22-15-31(2)23-13-6-5-10-19(22)23/h3-16,24H,1-2H3,(H,29,33)(H,30,34)
InChIKeyNYGSJOPFHNNMPS-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.71
Rot. Bonds4

About 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide

3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide (PubChem CID 4043700) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide
PubChem CID4043700
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide
SMILESCC(C(=O)NNC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H23FN4O3/c1-16(25(33)29-30-26(34)17-8-7-9-18(28)14-17)32-24(20-11-3-4-12-21(20)27(32)35)22-15-31(2)23-13-6-5-10-19(22)23/h3-16,24H,1-2H3,(H,29,33)(H,30,34)
InChIKeyNYGSJOPFHNNMPS-UHFFFAOYSA-N
XLogP3.71
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide?
The IUPAC name of 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide (CID 4043700) is 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide?
The canonical SMILES for 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide is CC(C(=O)NNC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12.
What is the InChIKey of 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide?
The InChIKey is NYGSJOPFHNNMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-16(25(33)29-30-26(34)17-8-7-9-18(28)14-17)32-24(20-11-3-4-12-21(20)27(32)35)22-15-31(2)23-13-6-5-10-19(22)23/h3-16,24H,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide?
3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide has a molecular weight of 470.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-[2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 4043700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).