N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide

C30H28ClN3O3 — CID 134151692

IUPACN-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide
SMILESN#Cc1ccc(Cn2cc(C(=O)C(=O)NCCCCCCOc3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H28ClN3O3/c31-24-13-15-25(16-14-24)37-18-6-2-1-5-17-33-30(36)29(35)27-21-34(28-8-4-3-7-26(27)28)20-23-11-9-22(19-32)10-12-23/h3-4,7-16,21H,1-2,5-6,17-18,20H2,(H,33,36)
InChIKeyGWAMSTBURNUJCT-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.15
Rot. Bonds12

About N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide

N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide (PubChem CID 134151692) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide
PubChem CID134151692
Molecular FormulaC30H28ClN3O3
Molecular Weight514.03 g/mol
Exact Mass513.18
IUPAC NameN-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide
SMILESN#Cc1ccc(Cn2cc(C(=O)C(=O)NCCCCCCOc3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H28ClN3O3/c31-24-13-15-25(16-14-24)37-18-6-2-1-5-17-33-30(36)29(35)27-21-34(28-8-4-3-7-26(27)28)20-23-11-9-22(19-32)10-12-23/h3-4,7-16,21H,1-2,5-6,17-18,20H2,(H,33,36)
InChIKeyGWAMSTBURNUJCT-UHFFFAOYSA-N
XLogP6.15
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide?
The IUPAC name of N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide (CID 134151692) is N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide is N#Cc1ccc(Cn2cc(C(=O)C(=O)NCCCCCCOc3ccc(Cl)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide?
The InChIKey is GWAMSTBURNUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c31-24-13-15-25(16-14-24)37-18-6-2-1-5-17-33-30(36)29(35)27-21-34(28-8-4-3-7-26(27)28)20-23-11-9-22(19-32)10-12-23/h3-4,7-16,21H,1-2,5-6,17-18,20H2,(H,33,36).
What are the key properties of N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide?
N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide has a molecular weight of 514.03 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenoxy)hexyl]-2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 134151692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).