2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine

C22H18F2IN5O — CID 143960033

IUPAC2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine
SMILESN/C(=N\CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NI
InChIInChI=1S/C22H18F2IN5O/c23-11-2-4-17-13(8-11)15-10-16-14-9-12(24)3-5-18(14)29-20(16)21(19(15)28-17)31-7-1-6-27-22(26)30-25/h2-5,8-10,28-29H,1,6-7H2,(H3,26,27,30)
InChIKeyFTKQMYNQTXPDHE-UHFFFAOYSA-N
MW533.32 g/mol
LogP5.26
Rot. Bonds5

About 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine

2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine (PubChem CID 143960033) has the molecular formula C22H18F2IN5O and a molecular weight of 533.32 g/mol. Its IUPAC name is 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine.

Molecular Properties

Compound Name2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine
PubChem CID143960033
Molecular FormulaC22H18F2IN5O
Molecular Weight533.32 g/mol
Exact Mass533.05
IUPAC Name2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine
SMILESN/C(=N\CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NI
InChIInChI=1S/C22H18F2IN5O/c23-11-2-4-17-13(8-11)15-10-16-14-9-12(24)3-5-18(14)29-20(16)21(19(15)28-17)31-7-1-6-27-22(26)30-25/h2-5,8-10,28-29H,1,6-7H2,(H3,26,27,30)
InChIKeyFTKQMYNQTXPDHE-UHFFFAOYSA-N
XLogP5.26
TPSA91.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.32
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine?
The IUPAC name of 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine (CID 143960033) is 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine.
What is the SMILES notation for 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine?
The canonical SMILES for 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine is N/C(=N\CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NI.
What is the InChIKey of 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine?
The InChIKey is FTKQMYNQTXPDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN5O/c23-11-2-4-17-13(8-11)15-10-16-14-9-12(24)3-5-18(14)29-20(16)21(19(15)28-17)31-7-1-6-27-22(26)30-25/h2-5,8-10,28-29H,1,6-7H2,(H3,26,27,30).
What are the key properties of 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine?
2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine has a molecular weight of 533.32 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1-iodoguanidine is sourced from PubChem (CID 143960033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).