2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide

C18H10F2IN3O — CID 118449913

IUPAC2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide
SMILESO=C(NI)c1cccc2nc(-c3c[nH]c4cc(F)c(F)cc34)ccc12
InChIInChI=1S/C18H10F2IN3O/c19-13-6-11-12(8-22-17(11)7-14(13)20)16-5-4-9-10(18(25)24-21)2-1-3-15(9)23-16/h1-8,22H,(H,24,25)
InChIKeyUMLKWCCXTWOSMH-UHFFFAOYSA-N
MW449.20 g/mol
LogP4.74
Rot. Bonds2

About 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide

2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide (PubChem CID 118449913) has the molecular formula C18H10F2IN3O and a molecular weight of 449.20 g/mol. Its IUPAC name is 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide
PubChem CID118449913
Molecular FormulaC18H10F2IN3O
Molecular Weight449.20 g/mol
Exact Mass448.98
IUPAC Name2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide
SMILESO=C(NI)c1cccc2nc(-c3c[nH]c4cc(F)c(F)cc34)ccc12
InChIInChI=1S/C18H10F2IN3O/c19-13-6-11-12(8-22-17(11)7-14(13)20)16-5-4-9-10(18(25)24-21)2-1-3-15(9)23-16/h1-8,22H,(H,24,25)
InChIKeyUMLKWCCXTWOSMH-UHFFFAOYSA-N
XLogP4.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide?
The IUPAC name of 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide (CID 118449913) is 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide.
What is the SMILES notation for 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide?
The canonical SMILES for 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide is O=C(NI)c1cccc2nc(-c3c[nH]c4cc(F)c(F)cc34)ccc12.
What is the InChIKey of 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide?
The InChIKey is UMLKWCCXTWOSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2IN3O/c19-13-6-11-12(8-22-17(11)7-14(13)20)16-5-4-9-10(18(25)24-21)2-1-3-15(9)23-16/h1-8,22H,(H,24,25).
What are the key properties of 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide?
2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide has a molecular weight of 449.20 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide is sourced from PubChem (CID 118449913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).