4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole

C42H37F5N4O2+2 — CID 57253980

IUPAC4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1CC[N+]1(CCCc2coc3ccc(F)cc23)CC[N+](c2cccc3[nH]ccc23)(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C42H37F5N4O2/c1-25-28(37-38(44)39(45)40(46)41(47)42(37)53-25)14-18-50(17-4-5-26-24-52-36-11-10-27(43)23-31(26)36)19-21-51(22-20-50,34-8-2-6-32-29(34)12-15-48-32)35-9-3-7-33-30(35)13-16-49-33/h2-3,6-13,15-16,23-24,48-49H,4-5,14,17-22H2,1H3/q+2
InChIKeyQVNLLNUJZXZTMB-UHFFFAOYSA-N
MW724.77 g/mol
LogP10.49
Rot. Bonds9

About 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole

4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole (PubChem CID 57253980) has the molecular formula C42H37F5N4O2+2 and a molecular weight of 724.77 g/mol. Its IUPAC name is 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole
PubChem CID57253980
Molecular FormulaC42H37F5N4O2+2
Molecular Weight724.77 g/mol
Exact Mass724.28
IUPAC Name4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1CC[N+]1(CCCc2coc3ccc(F)cc23)CC[N+](c2cccc3[nH]ccc23)(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C42H37F5N4O2/c1-25-28(37-38(44)39(45)40(46)41(47)42(37)53-25)14-18-50(17-4-5-26-24-52-36-11-10-27(43)23-31(26)36)19-21-51(22-20-50,34-8-2-6-32-29(34)12-15-48-32)35-9-3-7-33-30(35)13-16-49-33/h2-3,6-13,15-16,23-24,48-49H,4-5,14,17-22H2,1H3/q+2
InChIKeyQVNLLNUJZXZTMB-UHFFFAOYSA-N
XLogP10.49
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole with MolForge

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Related Compounds

4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
5-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11176778
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-7-ethyl-1H-indole
CID 11268718
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11428376
6-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11429231
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 11485956
2-fluoro-4-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 117986194
5-fluoro-3-[3-[4-[4-fluoro-2-(furan-3-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552707

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole?
The IUPAC name of 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole (CID 57253980) is 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole is Cc1oc2c(F)c(F)c(F)c(F)c2c1CC[N+]1(CCCc2coc3ccc(F)cc23)CC[N+](c2cccc3[nH]ccc23)(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole?
The InChIKey is QVNLLNUJZXZTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F5N4O2/c1-25-28(37-38(44)39(45)40(46)41(47)42(37)53-25)14-18-50(17-4-5-26-24-52-36-11-10-27(43)23-31(26)36)19-21-51(22-20-50,34-8-2-6-32-29(34)12-15-48-32)35-9-3-7-33-30(35)13-16-49-33/h2-3,6-13,15-16,23-24,48-49H,4-5,14,17-22H2,1H3/q+2.
What are the key properties of 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole?
4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole has a molecular weight of 724.77 g/mol, XLogP of 10.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-fluoro-1-benzofuran-3-yl)propyl]-1-(1H-indol-4-yl)-4-[2-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)ethyl]piperazine-1,4-diium-1-yl]-1H-indole is sourced from PubChem (CID 57253980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).