7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole

C26H21IN4O2 — CID 134481426

IUPAC7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(I)cn5)C4)nc3)cc21
InChIInChI=1S/C26H21IN4O2/c1-31-23-8-9-28-15-22(23)21-5-2-16(10-24(21)31)17-3-6-25(29-13-17)32-19-11-20(12-19)33-26-7-4-18(27)14-30-26/h2-10,13-15,19-20H,11-12H2,1H3
InChIKeyFILWRRMRLJPQJC-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.78
Rot. Bonds5

About 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole

7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole (PubChem CID 134481426) has the molecular formula C26H21IN4O2 and a molecular weight of 548.38 g/mol. Its IUPAC name is 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole.

Molecular Properties

Compound Name7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
PubChem CID134481426
Molecular FormulaC26H21IN4O2
Molecular Weight548.38 g/mol
Exact Mass548.07
IUPAC Name7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(I)cn5)C4)nc3)cc21
InChIInChI=1S/C26H21IN4O2/c1-31-23-8-9-28-15-22(23)21-5-2-16(10-24(21)31)17-3-6-25(29-13-17)32-19-11-20(12-19)33-26-7-4-18(27)14-30-26/h2-10,13-15,19-20H,11-12H2,1H3
InChIKeyFILWRRMRLJPQJC-UHFFFAOYSA-N
XLogP5.78
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?
The IUPAC name of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole (CID 134481426) is 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole.
What is the SMILES notation for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?
The canonical SMILES for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(I)cn5)C4)nc3)cc21.
What is the InChIKey of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?
The InChIKey is FILWRRMRLJPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN4O2/c1-31-23-8-9-28-15-22(23)21-5-2-16(10-24(21)31)17-3-6-25(29-13-17)32-19-11-20(12-19)33-26-7-4-18(27)14-30-26/h2-10,13-15,19-20H,11-12H2,1H3.
What are the key properties of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?
7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole has a molecular weight of 548.38 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 134481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).