5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide

C62H71Cl2FN10O4S — CID 129201447

IUPAC5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
SMILESCOc1ccc(-c2cn(CCC(N)c3cc(F)c(-c4cn(CCCN)c5ccc(CN6CCN(Cc7ccccc7Cl)CC6)cc45)c(C(N)=O)c3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)c(CNS(C)(=O)=O)c1
InChIInChI=1S/C62H71Cl2FN10O4S/c1-79-48-14-15-49(47(32-48)35-69-80(2,77)78)53-40-75(59-16-12-42(30-50(53)59)36-70-22-26-72(27-23-70)38-44-8-3-5-10-55(44)63)21-18-58(67)46-33-52(62(68)76)61(57(65)34-46)54-41-74(20-7-19-66)60-17-13-43(31-51(54)60)37-71-24-28-73(29-25-71)39-45-9-4-6-11-56(45)64/h3-6,8-17,30-34,40-41,58,69H,7,18-29,35-39,66-67H2,1-2H3,(H2,68,76)
InChIKeyVZGOMMYATVBRTJ-UHFFFAOYSA-N
MW1142.29 g/mol
LogP9.61
Rot. Bonds22

About 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide

5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide (PubChem CID 129201447) has the molecular formula C62H71Cl2FN10O4S and a molecular weight of 1142.29 g/mol. Its IUPAC name is 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
PubChem CID129201447
Molecular FormulaC62H71Cl2FN10O4S
Molecular Weight1142.29 g/mol
Exact Mass1140.47
IUPAC Name5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
SMILESCOc1ccc(-c2cn(CCC(N)c3cc(F)c(-c4cn(CCCN)c5ccc(CN6CCN(Cc7ccccc7Cl)CC6)cc45)c(C(N)=O)c3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)c(CNS(C)(=O)=O)c1
InChIInChI=1S/C62H71Cl2FN10O4S/c1-79-48-14-15-49(47(32-48)35-69-80(2,77)78)53-40-75(59-16-12-42(30-50(53)59)36-70-22-26-72(27-23-70)38-44-8-3-5-10-55(44)63)21-18-58(67)46-33-52(62(68)76)61(57(65)34-46)54-41-74(20-7-19-66)60-17-13-43(31-51(54)60)37-71-24-28-73(29-25-71)39-45-9-4-6-11-56(45)64/h3-6,8-17,30-34,40-41,58,69H,7,18-29,35-39,66-67H2,1-2H3,(H2,68,76)
InChIKeyVZGOMMYATVBRTJ-UHFFFAOYSA-N
XLogP9.61
TPSA173.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.29
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?
The IUPAC name of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide (CID 129201447) is 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide is COc1ccc(-c2cn(CCC(N)c3cc(F)c(-c4cn(CCCN)c5ccc(CN6CCN(Cc7ccccc7Cl)CC6)cc45)c(C(N)=O)c3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)c(CNS(C)(=O)=O)c1.
What is the InChIKey of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?
The InChIKey is VZGOMMYATVBRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71Cl2FN10O4S/c1-79-48-14-15-49(47(32-48)35-69-80(2,77)78)53-40-75(59-16-12-42(30-50(53)59)36-70-22-26-72(27-23-70)38-44-8-3-5-10-55(44)63)21-18-58(67)46-33-52(62(68)76)61(57(65)34-46)54-41-74(20-7-19-66)60-17-13-43(31-51(54)60)37-71-24-28-73(29-25-71)39-45-9-4-6-11-56(45)64/h3-6,8-17,30-34,40-41,58,69H,7,18-29,35-39,66-67H2,1-2H3,(H2,68,76).
What are the key properties of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?
5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide has a molecular weight of 1142.29 g/mol, XLogP of 9.61, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-methoxyphenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 129201447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).