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

C25H18N6 — CID 155538043

IUPAC3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole
SMILESc1ccc(Cn2nnnc2-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H18N6/c1-3-9-17(10-4-1)16-31-25(28-29-30-31)22-15-20-19-13-7-8-14-21(19)26-24(20)23(27-22)18-11-5-2-6-12-18/h1-15,26H,16H2
InChIKeyAFDXKGQYLTVDEP-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.08
Rot. Bonds4

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

3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole (PubChem CID 155538043) has the molecular formula C25H18N6 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole
PubChem CID155538043
Molecular FormulaC25H18N6
Molecular Weight402.46 g/mol
Exact Mass402.16
IUPAC Name3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole
SMILESc1ccc(Cn2nnnc2-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H18N6/c1-3-9-17(10-4-1)16-31-25(28-29-30-31)22-15-20-19-13-7-8-14-21(19)26-24(20)23(27-22)18-11-5-2-6-12-18/h1-15,26H,16H2
InChIKeyAFDXKGQYLTVDEP-UHFFFAOYSA-N
XLogP5.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.08
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-phenyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole (CID 155538043) is 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole is c1ccc(Cn2nnnc2-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole?
The InChIKey is AFDXKGQYLTVDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6/c1-3-9-17(10-4-1)16-31-25(28-29-30-31)22-15-20-19-13-7-8-14-21(19)26-24(20)23(27-22)18-11-5-2-6-12-18/h1-15,26H,16H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole?
3-(1-benzyltetrazol-5-yl)-1-phenyl-9H-pyrido[3,4-b]indole has a molecular weight of 402.46 g/mol, XLogP of 5.08, 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-phenyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155538043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).