2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide

C18H12FN3O2 — CID 5035763

IUPAC2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H12FN3O2/c1-2-11-22-15-10-6-4-8-13(15)16(18(22)24)20-21-17(23)12-7-3-5-9-14(12)19/h1,3-10,24H,11H2/b21-20+
InChIKeyQYIKIBBXJIZSOQ-QZQOTICOSA-N
MW321.31 g/mol
LogP4.04
Rot. Bonds3

About 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide

2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide (PubChem CID 5035763) has the molecular formula C18H12FN3O2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide
PubChem CID5035763
Molecular FormulaC18H12FN3O2
Molecular Weight321.31 g/mol
Exact Mass321.09
IUPAC Name2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H12FN3O2/c1-2-11-22-15-10-6-4-8-13(15)16(18(22)24)20-21-17(23)12-7-3-5-9-14(12)19/h1,3-10,24H,11H2/b21-20+
InChIKeyQYIKIBBXJIZSOQ-QZQOTICOSA-N
XLogP4.04
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide (CID 5035763) is 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide is C#CCn1c(O)c(/N=N/C(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide?
The InChIKey is QYIKIBBXJIZSOQ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H12FN3O2/c1-2-11-22-15-10-6-4-8-13(15)16(18(22)24)20-21-17(23)12-7-3-5-9-14(12)19/h1,3-10,24H,11H2/b21-20+.
What are the key properties of 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide?
2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide has a molecular weight of 321.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide is sourced from PubChem (CID 5035763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).