1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H16ClFN6 — CID 46928953

IUPAC1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1c(Cl)cccc1C1c2[nH]c3ccccc3c2CCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C22H16ClFN6/c23-15-6-3-5-14(17(15)24)20-18-13(12-4-1-2-7-16(12)29-18)8-9-30(20)22-19-21(26-10-25-19)27-11-28-22/h1-7,10-11,20,29H,8-9H2,(H,25,26,27,28)
InChIKeyUCJNTXNLFIUJAE-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.78
Rot. Bonds2

About 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46928953) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46928953
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC Name1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1c(Cl)cccc1C1c2[nH]c3ccccc3c2CCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C22H16ClFN6/c23-15-6-3-5-14(17(15)24)20-18-13(12-4-1-2-7-16(12)29-18)8-9-30(20)22-19-21(26-10-25-19)27-11-28-22/h1-7,10-11,20,29H,8-9H2,(H,25,26,27,28)
InChIKeyUCJNTXNLFIUJAE-UHFFFAOYSA-N
XLogP4.78
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46928953) is 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1c(Cl)cccc1C1c2[nH]c3ccccc3c2CCN1c1ncnc2nc[nH]c12.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UCJNTXNLFIUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6/c23-15-6-3-5-14(17(15)24)20-18-13(12-4-1-2-7-16(12)29-18)8-9-30(20)22-19-21(26-10-25-19)27-11-28-22/h1-7,10-11,20,29H,8-9H2,(H,25,26,27,28).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 418.86 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-2-(7H-purin-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46928953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).