3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide

C13H12FIN2O2 — CID 134962924

IUPAC3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide
SMILESC=CCNC(=O)C1(F)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C13H12FIN2O2/c1-3-6-16-11(18)13(14)9-7-8(15)4-5-10(9)17(2)12(13)19/h3-5,7H,1,6H2,2H3,(H,16,18)
InChIKeyYEPGNFHAEKSKBF-UHFFFAOYSA-N
MW374.15 g/mol
LogP1.73
Rot. Bonds3

About 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide

3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide (PubChem CID 134962924) has the molecular formula C13H12FIN2O2 and a molecular weight of 374.15 g/mol. Its IUPAC name is 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide
PubChem CID134962924
Molecular FormulaC13H12FIN2O2
Molecular Weight374.15 g/mol
Exact Mass373.99
IUPAC Name3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide
SMILESC=CCNC(=O)C1(F)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C13H12FIN2O2/c1-3-6-16-11(18)13(14)9-7-8(15)4-5-10(9)17(2)12(13)19/h3-5,7H,1,6H2,2H3,(H,16,18)
InChIKeyYEPGNFHAEKSKBF-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide?
The IUPAC name of 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide (CID 134962924) is 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide.
What is the SMILES notation for 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide?
The canonical SMILES for 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide is C=CCNC(=O)C1(F)C(=O)N(C)c2ccc(I)cc21.
What is the InChIKey of 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide?
The InChIKey is YEPGNFHAEKSKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O2/c1-3-6-16-11(18)13(14)9-7-8(15)4-5-10(9)17(2)12(13)19/h3-5,7H,1,6H2,2H3,(H,16,18).
What are the key properties of 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide?
3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide has a molecular weight of 374.15 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide is sourced from PubChem (CID 134962924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).