5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole

C40H37Br2N6+ — CID 54543514

IUPAC5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCC3C[N+](c4ccc5[nH]ccc5c4)(c4ccc5[nH]ccc5c4)CCN3CCc3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C40H37Br2N6/c41-30-2-7-39-35(21-30)28(23-45-39)1-4-32-25-48(33-5-9-37-26(19-33)11-14-43-37,34-6-10-38-27(20-34)12-15-44-38)18-17-47(32)16-13-29-24-46-40-8-3-31(42)22-36(29)40/h2-3,5-12,14-15,19-24,32,43-46H,1,4,13,16-18,25H2/q+1
InChIKeyRJPCWWRBVVPJBK-UHFFFAOYSA-N
MW761.59 g/mol
LogP10.34
Rot. Bonds8

About 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole

5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole (PubChem CID 54543514) has the molecular formula C40H37Br2N6+ and a molecular weight of 761.59 g/mol. Its IUPAC name is 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
PubChem CID54543514
Molecular FormulaC40H37Br2N6+
Molecular Weight761.59 g/mol
Exact Mass759.14
IUPAC Name5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCC3C[N+](c4ccc5[nH]ccc5c4)(c4ccc5[nH]ccc5c4)CCN3CCc3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C40H37Br2N6/c41-30-2-7-39-35(21-30)28(23-45-39)1-4-32-25-48(33-5-9-37-26(19-33)11-14-43-37,34-6-10-38-27(20-34)12-15-44-38)18-17-47(32)16-13-29-24-46-40-8-3-31(42)22-36(29)40/h2-3,5-12,14-15,19-24,32,43-46H,1,4,13,16-18,25H2/q+1
InChIKeyRJPCWWRBVVPJBK-UHFFFAOYSA-N
XLogP10.34
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.59
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The IUPAC name of 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole (CID 54543514) is 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole is Brc1ccc2[nH]cc(CCC3C[N+](c4ccc5[nH]ccc5c4)(c4ccc5[nH]ccc5c4)CCN3CCc3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The InChIKey is RJPCWWRBVVPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Br2N6/c41-30-2-7-39-35(21-30)28(23-45-39)1-4-32-25-48(33-5-9-37-26(19-33)11-14-43-37,34-6-10-38-27(20-34)12-15-44-38)18-17-47(32)16-13-29-24-46-40-8-3-31(42)22-36(29)40/h2-3,5-12,14-15,19-24,32,43-46H,1,4,13,16-18,25H2/q+1.
What are the key properties of 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole has a molecular weight of 761.59 g/mol, XLogP of 10.34, 8 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[1-[2-(5-bromo-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-5-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole is sourced from PubChem (CID 54543514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).