3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole

C25H17FN6 — CID 155544886

IUPAC3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nnnn3Cc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C25H17FN6/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)27-24)14-22(28-23)25-29-30-31-32(25)15-16-6-2-1-3-7-16/h1-14,27H,15H2
InChIKeyMMAKLTRZWCGJMX-UHFFFAOYSA-N
MW420.45 g/mol
LogP5.22
Rot. Bonds4

About 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole

3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole (PubChem CID 155544886) has the molecular formula C25H17FN6 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
PubChem CID155544886
Molecular FormulaC25H17FN6
Molecular Weight420.45 g/mol
Exact Mass420.15
IUPAC Name3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nnnn3Cc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C25H17FN6/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)27-24)14-22(28-23)25-29-30-31-32(25)15-16-6-2-1-3-7-16/h1-14,27H,15H2
InChIKeyMMAKLTRZWCGJMX-UHFFFAOYSA-N
XLogP5.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole (CID 155544886) is 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole is Fc1ccc(-c2nc(-c3nnnn3Cc3ccccc3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is MMAKLTRZWCGJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)27-24)14-22(28-23)25-29-30-31-32(25)15-16-6-2-1-3-7-16/h1-14,27H,15H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 420.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155544886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).