4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine

C62H80BrF3N6 — CID 142579550

IUPAC4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCCC(c2cccc(CC3CCCC(Cn4cc(C(CCNC5CCC(N)CC5)c5cccc(C(F)(F)F)c5)c5ccccc54)C3)c2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C62H80BrF3N6/c63-49-19-28-61-57(37-49)59(41-71(61)38-42-9-2-1-3-10-42)54(29-31-69-52-24-20-50(67)21-25-52)46-14-7-12-44(35-46)33-43-11-6-13-45(34-43)39-72-40-58(56-17-4-5-18-60(56)72)55(30-32-70-53-26-22-51(68)23-27-53)47-15-8-16-48(36-47)62(64,65)66/h4-5,7-8,12,14-19,28,35-37,40-43,45,50-55,69-70H,1-3,6,9-11,13,20-27,29-34,38-39,67-68H2
InChIKeyWMWXPPUBNJGABD-UHFFFAOYSA-N
MW1046.26 g/mol
LogP14.77
Rot. Bonds18

About 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine

4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine (PubChem CID 142579550) has the molecular formula C62H80BrF3N6 and a molecular weight of 1046.26 g/mol. Its IUPAC name is 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine
PubChem CID142579550
Molecular FormulaC62H80BrF3N6
Molecular Weight1046.26 g/mol
Exact Mass1044.56
IUPAC Name4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCCC(c2cccc(CC3CCCC(Cn4cc(C(CCNC5CCC(N)CC5)c5cccc(C(F)(F)F)c5)c5ccccc54)C3)c2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C62H80BrF3N6/c63-49-19-28-61-57(37-49)59(41-71(61)38-42-9-2-1-3-10-42)54(29-31-69-52-24-20-50(67)21-25-52)46-14-7-12-44(35-46)33-43-11-6-13-45(34-43)39-72-40-58(56-17-4-5-18-60(56)72)55(30-32-70-53-26-22-51(68)23-27-53)47-15-8-16-48(36-47)62(64,65)66/h4-5,7-8,12,14-19,28,35-37,40-43,45,50-55,69-70H,1-3,6,9-11,13,20-27,29-34,38-39,67-68H2
InChIKeyWMWXPPUBNJGABD-UHFFFAOYSA-N
XLogP14.77
TPSA85.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.26
LogP ≤ 514.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

5-bromo-3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indole
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5-bromo-3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
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5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
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3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole
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3-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1H-indole
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Topoisomerase I inhibitor 9
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3-(1-Benzylpyrrolidin-2-yl)-5-bromo-1H-indole--hydrogen chloride (1/1)
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CID 15687725
3-[(3-bromo-4-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196382
3-[(3-bromo-4-fluorophenyl)-(5-iodo-1H-indol-3-yl)methyl]-5-iodo-1H-indole
CID 72196553

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine (CID 142579550) is 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine is NC1CCC(NCCC(c2cccc(CC3CCCC(Cn4cc(C(CCNC5CCC(N)CC5)c5cccc(C(F)(F)F)c5)c5ccccc54)C3)c2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)CC1.
What is the InChIKey of 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine?
The InChIKey is WMWXPPUBNJGABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80BrF3N6/c63-49-19-28-61-57(37-49)59(41-71(61)38-42-9-2-1-3-10-42)54(29-31-69-52-24-20-50(67)21-25-52)46-14-7-12-44(35-46)33-43-11-6-13-45(34-43)39-72-40-58(56-17-4-5-18-60(56)72)55(30-32-70-53-26-22-51(68)23-27-53)47-15-8-16-48(36-47)62(64,65)66/h4-5,7-8,12,14-19,28,35-37,40-43,45,50-55,69-70H,1-3,6,9-11,13,20-27,29-34,38-39,67-68H2.
What are the key properties of 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine?
4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine has a molecular weight of 1046.26 g/mol, XLogP of 14.77, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[1-[[3-[[3-[3-[(4-aminocyclohexyl)amino]-1-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]propyl]phenyl]methyl]cyclohexyl]methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 142579550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).