1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C22H23N7O2 — CID 30858410

IUPAC1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N7O2/c1-31-17-8-6-16(7-9-17)29-21(24-25-26-29)15-27-10-12-28(13-11-27)22(30)19-14-23-20-5-3-2-4-18(19)20/h2-9,14,23H,10-13,15H2,1H3
InChIKeyYVGVNAFXSIYJRL-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.11
Rot. Bonds5

About 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30858410) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30858410
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N7O2/c1-31-17-8-6-16(7-9-17)29-21(24-25-26-29)15-27-10-12-28(13-11-27)22(30)19-14-23-20-5-3-2-4-18(19)20/h2-9,14,23H,10-13,15H2,1H3
InChIKeyYVGVNAFXSIYJRL-UHFFFAOYSA-N
XLogP2.11
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 30938356
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
CID 29340628
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30858410) is 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1ccc(-n2nnnc2CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is YVGVNAFXSIYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-31-17-8-6-16(7-9-17)29-21(24-25-26-29)15-27-10-12-28(13-11-27)22(30)19-14-23-20-5-3-2-4-18(19)20/h2-9,14,23H,10-13,15H2,1H3.
What are the key properties of 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 417.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30858410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).