N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide

C37H32N4O4 — CID 54583798

IUPACN-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)c1cn(CCCn2cc(C(=O)C(=O)NCc3ccccc3)c3ccccc32)c2ccccc12
InChIInChI=1S/C37H32N4O4/c42-34(36(44)38-22-26-12-3-1-4-13-26)30-24-40(32-18-9-7-16-28(30)32)20-11-21-41-25-31(29-17-8-10-19-33(29)41)35(43)37(45)39-23-27-14-5-2-6-15-27/h1-10,12-19,24-25H,11,20-23H2,(H,38,44)(H,39,45)
InChIKeyYSPKDGNQFJYPJV-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.68
Rot. Bonds12

About N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide

N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide (PubChem CID 54583798) has the molecular formula C37H32N4O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide
PubChem CID54583798
Molecular FormulaC37H32N4O4
Molecular Weight596.69 g/mol
Exact Mass596.24
IUPAC NameN-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)c1cn(CCCn2cc(C(=O)C(=O)NCc3ccccc3)c3ccccc32)c2ccccc12
InChIInChI=1S/C37H32N4O4/c42-34(36(44)38-22-26-12-3-1-4-13-26)30-24-40(32-18-9-7-16-28(30)32)20-11-21-41-25-31(29-17-8-10-19-33(29)41)35(43)37(45)39-23-27-14-5-2-6-15-27/h1-10,12-19,24-25H,11,20-23H2,(H,38,44)(H,39,45)
InChIKeyYSPKDGNQFJYPJV-UHFFFAOYSA-N
XLogP5.68
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide?
The IUPAC name of N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide (CID 54583798) is N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide is O=C(NCc1ccccc1)C(=O)c1cn(CCCn2cc(C(=O)C(=O)NCc3ccccc3)c3ccccc32)c2ccccc12.
What is the InChIKey of N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide?
The InChIKey is YSPKDGNQFJYPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O4/c42-34(36(44)38-22-26-12-3-1-4-13-26)30-24-40(32-18-9-7-16-28(30)32)20-11-21-41-25-31(29-17-8-10-19-33(29)41)35(43)37(45)39-23-27-14-5-2-6-15-27/h1-10,12-19,24-25H,11,20-23H2,(H,38,44)(H,39,45).
What are the key properties of N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide?
N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide has a molecular weight of 596.69 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 54583798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).