4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide

C25H22FN3O3 — CID 3898438

IUPAC4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide
SMILESCc1[nH]c2ccc(OCc3ccccc3)cc2c1CC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3/c1-16-21(14-24(30)28-29-25(31)18-7-9-19(26)10-8-18)22-13-20(11-12-23(22)27-16)32-15-17-5-3-2-4-6-17/h2-13,27H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyGYEJIJFEXLSHCB-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.20
Rot. Bonds6

About 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide

4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide (PubChem CID 3898438) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide
PubChem CID3898438
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide
SMILESCc1[nH]c2ccc(OCc3ccccc3)cc2c1CC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3/c1-16-21(14-24(30)28-29-25(31)18-7-9-19(26)10-8-18)22-13-20(11-12-23(22)27-16)32-15-17-5-3-2-4-6-17/h2-13,27H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyGYEJIJFEXLSHCB-UHFFFAOYSA-N
XLogP4.20
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide (CID 3898438) is 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide is Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide?
The InChIKey is GYEJIJFEXLSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-16-21(14-24(30)28-29-25(31)18-7-9-19(26)10-8-18)22-13-20(11-12-23(22)27-16)32-15-17-5-3-2-4-6-17/h2-13,27H,14-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide?
4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide has a molecular weight of 431.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]benzohydrazide is sourced from PubChem (CID 3898438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).