3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C₃₁H₃₃N₇ — CID 158053867

About 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 158053867) has the molecular formula C₃₁H₃₃N₇ and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

• Compound Name: 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
• PubChem CID: 158053867
• Molecular Formula: C₃₁H₃₃N₇
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
• SMILES: C=Cc1cccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(Cc3c[nH]c4ccccc34)CC2)c1
• InChI: InChI=1S/C31H33N7/c1-4-24-11-8-12-25(19-24)30(31-33-34-35-38(31)29-22(2)9-7-10-23(29)3)37-17-15-36(16-18-37)21-26-20-32-28-14-6-5-13-27(26)28/h4-14,19-20,30,32H,1,15-18,21H2,2-3H3/t30-/m1/s1
• InChIKey: FJUNMPPPPKFACX-SSEXGKCCSA-N
• XLogP: 5.31
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?

The IUPAC name of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 158053867) is 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

What is the SMILES notation for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?

The canonical SMILES for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is C=Cc1cccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(Cc3c[nH]c4ccccc34)CC2)c1.

What is the InChIKey of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?

The InChIKey is FJUNMPPPPKFACX-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N7/c1-4-24-11-8-12-25(19-24)30(31-33-34-35-38(31)29-22(2)9-7-10-23(29)3)37-17-15-36(16-18-37)21-26-20-32-28-14-6-5-13-27(26)28/h4-14,19-20,30,32H,1,15-18,21H2,2-3H3/t30-/m1/s1.

What are the key properties of 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?

3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 503.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 158053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158053867 — identifiers, structure, computed properties (public domain)

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