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

C40H37F2N6+ — CID 54099026

IUPAC5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
SMILESFc1ccc2[nH]cc(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C40H37F2N6/c41-28-8-11-37-33(21-28)26(23-45-37)7-10-30-25-48(39-5-1-3-35-31(39)13-16-43-35,40-6-2-4-36-32(40)14-17-44-36)20-19-47(30)18-15-27-24-46-38-12-9-29(42)22-34(27)38/h1-6,8-9,11-14,16-17,21-24,30,43-46H,7,10,15,18-20,25H2/q+1
InChIKeyHKNBGYYXCZDXDA-UHFFFAOYSA-N
MW639.77 g/mol
LogP9.09
Rot. Bonds8

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

5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole (PubChem CID 54099026) has the molecular formula C40H37F2N6+ and a molecular weight of 639.77 g/mol. Its IUPAC name is 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
PubChem CID54099026
Molecular FormulaC40H37F2N6+
Molecular Weight639.77 g/mol
Exact Mass639.30
IUPAC Name5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole
SMILESFc1ccc2[nH]cc(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C40H37F2N6/c41-28-8-11-37-33(21-28)26(23-45-37)7-10-30-25-48(39-5-1-3-35-31(39)13-16-43-35,40-6-2-4-36-32(40)14-17-44-36)20-19-47(30)18-15-27-24-46-38-12-9-29(42)22-34(27)38/h1-6,8-9,11-14,16-17,21-24,30,43-46H,7,10,15,18-20,25H2/q+1
InChIKeyHKNBGYYXCZDXDA-UHFFFAOYSA-N
XLogP9.09
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The IUPAC name of 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole (CID 54099026) is 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole.
What is the SMILES notation for 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The canonical SMILES for 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole is Fc1ccc2[nH]cc(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4ccc(F)cc34)c2c1.
What is the InChIKey of 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
The InChIKey is HKNBGYYXCZDXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F2N6/c41-28-8-11-37-33(21-28)26(23-45-37)7-10-30-25-48(39-5-1-3-35-31(39)13-16-43-35,40-6-2-4-36-32(40)14-17-44-36)20-19-47(30)18-15-27-24-46-38-12-9-29(42)22-34(27)38/h1-6,8-9,11-14,16-17,21-24,30,43-46H,7,10,15,18-20,25H2/q+1.
What are the key properties of 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole?
5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole has a molecular weight of 639.77 g/mol, XLogP of 9.09, 8 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]ethyl]-1H-indole is sourced from PubChem (CID 54099026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).