N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide

C61H61N9O6 — CID 87970906

IUPACN-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NC(C)C(=O)Nc1ccc(C(c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C61H61N9O6/c1-34-49(46-13-7-10-16-52(46)62-34)31-55(71)65-37(4)59(74)68-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)69-60(75)38(5)66-56(72)32-50-35(2)63-53-17-11-8-14-47(50)53)42-23-29-45(30-24-42)70-61(76)39(6)67-57(73)33-51-36(3)64-54-18-12-9-15-48(51)54/h7-30,37-39,58,62-64H,31-33H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)
InChIKeyHFQYOMDDFDDYDM-UHFFFAOYSA-N
MW1016.22 g/mol
LogP9.29
Rot. Bonds18

About N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide

N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (PubChem CID 87970906) has the molecular formula C61H61N9O6 and a molecular weight of 1016.22 g/mol. Its IUPAC name is N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
PubChem CID87970906
Molecular FormulaC61H61N9O6
Molecular Weight1016.22 g/mol
Exact Mass1015.47
IUPAC NameN-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NC(C)C(=O)Nc1ccc(C(c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C61H61N9O6/c1-34-49(46-13-7-10-16-52(46)62-34)31-55(71)65-37(4)59(74)68-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)69-60(75)38(5)66-56(72)32-50-35(2)63-53-17-11-8-14-47(50)53)42-23-29-45(30-24-42)70-61(76)39(6)67-57(73)33-51-36(3)64-54-18-12-9-15-48(51)54/h7-30,37-39,58,62-64H,31-33H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)
InChIKeyHFQYOMDDFDDYDM-UHFFFAOYSA-N
XLogP9.29
TPSA221.97 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.22
LogP ≤ 59.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The IUPAC name of N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide (CID 87970906) is N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is Cc1[nH]c2ccccc2c1CC(=O)NC(C)C(=O)Nc1ccc(C(c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)C(C)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
The InChIKey is HFQYOMDDFDDYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N9O6/c1-34-49(46-13-7-10-16-52(46)62-34)31-55(71)65-37(4)59(74)68-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)69-60(75)38(5)66-56(72)32-50-35(2)63-53-17-11-8-14-47(50)53)42-23-29-45(30-24-42)70-61(76)39(6)67-57(73)33-51-36(3)64-54-18-12-9-15-48(51)54/h7-30,37-39,58,62-64H,31-33H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76).
What are the key properties of N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide?
N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide has a molecular weight of 1016.22 g/mol, XLogP of 9.29, 18 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[4-[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanoylamino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 87970906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).