N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide

C19H17FI2N2O — CID 89434873

IUPACN-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide
SMILESCc1cc(CI)c(NC(=O)c2cn(C)c3ccc(F)cc23)cc1CI
InChIInChI=1S/C19H17FI2N2O/c1-11-5-13(9-22)17(6-12(11)8-21)23-19(25)16-10-24(2)18-4-3-14(20)7-15(16)18/h3-7,10H,8-9H2,1-2H3,(H,23,25)
InChIKeyWUQPJZXXFXRVCN-UHFFFAOYSA-N
MW562.16 g/mol
LogP5.75
Rot. Bonds4

About N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide

N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide (PubChem CID 89434873) has the molecular formula C19H17FI2N2O and a molecular weight of 562.16 g/mol. Its IUPAC name is N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide
PubChem CID89434873
Molecular FormulaC19H17FI2N2O
Molecular Weight562.16 g/mol
Exact Mass561.94
IUPAC NameN-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide
SMILESCc1cc(CI)c(NC(=O)c2cn(C)c3ccc(F)cc23)cc1CI
InChIInChI=1S/C19H17FI2N2O/c1-11-5-13(9-22)17(6-12(11)8-21)23-19(25)16-10-24(2)18-4-3-14(20)7-15(16)18/h3-7,10H,8-9H2,1-2H3,(H,23,25)
InChIKeyWUQPJZXXFXRVCN-UHFFFAOYSA-N
XLogP5.75
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide?
The IUPAC name of N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide (CID 89434873) is N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide?
The canonical SMILES for N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide is Cc1cc(CI)c(NC(=O)c2cn(C)c3ccc(F)cc23)cc1CI.
What is the InChIKey of N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide?
The InChIKey is WUQPJZXXFXRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FI2N2O/c1-11-5-13(9-22)17(6-12(11)8-21)23-19(25)16-10-24(2)18-4-3-14(20)7-15(16)18/h3-7,10H,8-9H2,1-2H3,(H,23,25).
What are the key properties of N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide?
N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide has a molecular weight of 562.16 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis(iodomethyl)-4-methylphenyl]-5-fluoro-1-methylindole-3-carboxamide is sourced from PubChem (CID 89434873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).