2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

C27H22ClN3O2 — CID 127045065

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C27H22ClN3O2/c28-20-11-9-18(10-12-20)16-31-17-23(22-6-2-4-8-25(22)31)26(32)27(33)29-14-13-19-15-30-24-7-3-1-5-21(19)24/h1-12,15,17,30H,13-14,16H2,(H,29,33)
InChIKeyQSYHFWUVUVFIBF-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.37
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide (PubChem CID 127045065) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
PubChem CID127045065
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C27H22ClN3O2/c28-20-11-9-18(10-12-20)16-31-17-23(22-6-2-4-8-25(22)31)26(32)27(33)29-14-13-19-15-30-24-7-3-1-5-21(19)24/h1-12,15,17,30H,13-14,16H2,(H,29,33)
InChIKeyQSYHFWUVUVFIBF-UHFFFAOYSA-N
XLogP5.37
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide (CID 127045065) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide is O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The InChIKey is QSYHFWUVUVFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c28-20-11-9-18(10-12-20)16-31-17-23(22-6-2-4-8-25(22)31)26(32)27(33)29-14-13-19-15-30-24-7-3-1-5-21(19)24/h1-12,15,17,30H,13-14,16H2,(H,29,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide has a molecular weight of 455.95 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 127045065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).