3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline

C36H32N8 — CID 21103139

IUPAC3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline
SMILESCn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6ccc7ccccc76)CC5)cc4)nc3c2)n1
InChIInChI=1S/C36H32N8/c1-42-40-36(39-41-42)29-15-16-31-32(23-29)38-35(34(37-31)27-8-3-2-4-9-27)28-13-11-25(12-14-28)24-43-20-18-30(19-21-43)44-22-17-26-7-5-6-10-33(26)44/h2-17,22-23,30H,18-21,24H2,1H3
InChIKeyLODRKESEGFQAMF-UHFFFAOYSA-N
MW576.71 g/mol
LogP6.95
Rot. Bonds6

About 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline

3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline (PubChem CID 21103139) has the molecular formula C36H32N8 and a molecular weight of 576.71 g/mol. Its IUPAC name is 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline.

Molecular Properties

Compound Name3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline
PubChem CID21103139
Molecular FormulaC36H32N8
Molecular Weight576.71 g/mol
Exact Mass576.27
IUPAC Name3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline
SMILESCn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6ccc7ccccc76)CC5)cc4)nc3c2)n1
InChIInChI=1S/C36H32N8/c1-42-40-36(39-41-42)29-15-16-31-32(23-29)38-35(34(37-31)27-8-3-2-4-9-27)28-13-11-25(12-14-28)24-43-20-18-30(19-21-43)44-22-17-26-7-5-6-10-33(26)44/h2-17,22-23,30H,18-21,24H2,1H3
InChIKeyLODRKESEGFQAMF-UHFFFAOYSA-N
XLogP6.95
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline?
The IUPAC name of 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline (CID 21103139) is 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline.
What is the SMILES notation for 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline?
The canonical SMILES for 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline is Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6ccc7ccccc76)CC5)cc4)nc3c2)n1.
What is the InChIKey of 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline?
The InChIKey is LODRKESEGFQAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8/c1-42-40-36(39-41-42)29-15-16-31-32(23-29)38-35(34(37-31)27-8-3-2-4-9-27)28-13-11-25(12-14-28)24-43-20-18-30(19-21-43)44-22-17-26-7-5-6-10-33(26)44/h2-17,22-23,30H,18-21,24H2,1H3.
What are the key properties of 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline?
3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline has a molecular weight of 576.71 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline is sourced from PubChem (CID 21103139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).