4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole

C38H33N4O2+ — CID 54189922

IUPAC4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole
SMILESc1cc([N+]2(c3cccc4[nH]ccc34)CCN(Cc3coc4ccccc34)C(Cc3coc4ccccc34)C2)c2cc[nH]c2c1
InChIInChI=1S/C38H33N4O2/c1-3-13-37-29(7-1)26(24-43-37)21-28-23-42(35-11-5-9-33-31(35)15-17-39-33,36-12-6-10-34-32(36)16-18-40-34)20-19-41(28)22-27-25-44-38-14-4-2-8-30(27)38/h1-18,24-25,28,39-40H,19-23H2/q+1
InChIKeyRATWTZSDJHKPOB-UHFFFAOYSA-N
MW577.71 g/mol
LogP8.91
Rot. Bonds6

About 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole

4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole (PubChem CID 54189922) has the molecular formula C38H33N4O2+ and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole
PubChem CID54189922
Molecular FormulaC38H33N4O2+
Molecular Weight577.71 g/mol
Exact Mass577.26
IUPAC Name4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole
SMILESc1cc([N+]2(c3cccc4[nH]ccc34)CCN(Cc3coc4ccccc34)C(Cc3coc4ccccc34)C2)c2cc[nH]c2c1
InChIInChI=1S/C38H33N4O2/c1-3-13-37-29(7-1)26(24-43-37)21-28-23-42(35-11-5-9-33-31(35)15-17-39-33,36-12-6-10-34-32(36)16-18-40-34)20-19-41(28)22-27-25-44-38-14-4-2-8-30(27)38/h1-18,24-25,28,39-40H,19-23H2/q+1
InChIKeyRATWTZSDJHKPOB-UHFFFAOYSA-N
XLogP8.91
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The IUPAC name of 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole (CID 54189922) is 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole.
What is the SMILES notation for 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The canonical SMILES for 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole is c1cc([N+]2(c3cccc4[nH]ccc34)CCN(Cc3coc4ccccc34)C(Cc3coc4ccccc34)C2)c2cc[nH]c2c1.
What is the InChIKey of 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
The InChIKey is RATWTZSDJHKPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N4O2/c1-3-13-37-29(7-1)26(24-43-37)21-28-23-42(35-11-5-9-33-31(35)15-17-39-33,36-12-6-10-34-32(36)16-18-40-34)20-19-41(28)22-27-25-44-38-14-4-2-8-30(27)38/h1-18,24-25,28,39-40H,19-23H2/q+1.
What are the key properties of 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole?
4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole has a molecular weight of 577.71 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole is sourced from PubChem (CID 54189922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).