6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole

C12H7F2IN2 — CID 155583833

IUPAC6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole
SMILESCn1c2ccncc2c2cc(F)c(I)c(F)c21
InChIInChI=1S/C12H7F2IN2/c1-17-9-2-3-16-5-7(9)6-4-8(13)11(15)10(14)12(6)17/h2-5H,1H3
InChIKeyNEOCEOUASWQPFE-UHFFFAOYSA-N
MW344.10 g/mol
LogP3.61
Rot. Bonds

About 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole

6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole (PubChem CID 155583833) has the molecular formula C12H7F2IN2 and a molecular weight of 344.10 g/mol. Its IUPAC name is 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole.

Molecular Properties

Compound Name6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole
PubChem CID155583833
Molecular FormulaC12H7F2IN2
Molecular Weight344.10 g/mol
Exact Mass343.96
IUPAC Name6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole
SMILESCn1c2ccncc2c2cc(F)c(I)c(F)c21
InChIInChI=1S/C12H7F2IN2/c1-17-9-2-3-16-5-7(9)6-4-8(13)11(15)10(14)12(6)17/h2-5H,1H3
InChIKeyNEOCEOUASWQPFE-UHFFFAOYSA-N
XLogP3.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole?
The IUPAC name of 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole (CID 155583833) is 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole.
What is the SMILES notation for 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole?
The canonical SMILES for 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole is Cn1c2ccncc2c2cc(F)c(I)c(F)c21.
What is the InChIKey of 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole?
The InChIKey is NEOCEOUASWQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2IN2/c1-17-9-2-3-16-5-7(9)6-4-8(13)11(15)10(14)12(6)17/h2-5H,1H3.
What are the key properties of 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole?
6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole has a molecular weight of 344.10 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-iodo-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 155583833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).