3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine

C56H66ClF3N8O2 — CID 129200950

IUPAC3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(CNCCCn3cc(-c4ccc(OC(F)(F)F)cc4CN)c4cc(CN5CCOCC5)ccc43)cc2CN)c2cc(CC3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C56H66ClF3N8O2/c57-53-6-2-1-5-43(53)36-65-21-15-39(16-22-65)27-40-8-13-54-49(29-40)51(37-67(54)19-3-17-61)47-11-7-41(28-44(47)32-62)34-64-18-4-20-68-38-52(48-12-10-46(31-45(48)33-63)70-56(58,59)60)50-30-42(9-14-55(50)68)35-66-23-25-69-26-24-66/h1-2,5-14,28-31,37-39,64H,3-4,15-27,32-36,61-63H2
InChIKeyUNGOYULEBPLWBZ-UHFFFAOYSA-N
MW975.64 g/mol
LogP10.22
Rot. Bonds20

About 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129200950) has the molecular formula C56H66ClF3N8O2 and a molecular weight of 975.64 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129200950
Molecular FormulaC56H66ClF3N8O2
Molecular Weight975.64 g/mol
Exact Mass974.49
IUPAC Name3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(CNCCCn3cc(-c4ccc(OC(F)(F)F)cc4CN)c4cc(CN5CCOCC5)ccc43)cc2CN)c2cc(CC3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C56H66ClF3N8O2/c57-53-6-2-1-5-43(53)36-65-21-15-39(16-22-65)27-40-8-13-54-49(29-40)51(37-67(54)19-3-17-61)47-11-7-41(28-44(47)32-62)34-64-18-4-20-68-38-52(48-12-10-46(31-45(48)33-63)70-56(58,59)60)50-30-42(9-14-55(50)68)35-66-23-25-69-26-24-66/h1-2,5-14,28-31,37-39,64H,3-4,15-27,32-36,61-63H2
InChIKeyUNGOYULEBPLWBZ-UHFFFAOYSA-N
XLogP10.22
TPSA124.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.64
LogP ≤ 510.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine (CID 129200950) is 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(CNCCCn3cc(-c4ccc(OC(F)(F)F)cc4CN)c4cc(CN5CCOCC5)ccc43)cc2CN)c2cc(CC3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is UNGOYULEBPLWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66ClF3N8O2/c57-53-6-2-1-5-43(53)36-65-21-15-39(16-22-65)27-40-8-13-54-49(29-40)51(37-67(54)19-3-17-61)47-11-7-41(28-44(47)32-62)34-64-18-4-20-68-38-52(48-12-10-46(31-45(48)33-63)70-56(58,59)60)50-30-42(9-14-55(50)68)35-66-23-25-69-26-24-66/h1-2,5-14,28-31,37-39,64H,3-4,15-27,32-36,61-63H2.
What are the key properties of 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 975.64 g/mol, XLogP of 10.22, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-[[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-(morpholin-4-ylmethyl)indol-1-yl]propylamino]methyl]phenyl]-5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129200950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).