2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

C27H21BrClN3O2 — CID 127045066

IUPAC2-[5-bromo-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)c2ccc(Br)cc12
InChIInChI=1S/C27H21BrClN3O2/c28-19-7-10-25-22(13-19)23(16-32(25)15-17-5-8-20(29)9-6-17)26(33)27(34)30-12-11-18-14-31-24-4-2-1-3-21(18)24/h1-10,13-14,16,31H,11-12,15H2,(H,30,34)
InChIKeyIHZBTJXRQCOQRO-UHFFFAOYSA-N
MW534.84 g/mol
LogP6.13
Rot. Bonds7

About 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide (PubChem CID 127045066) has the molecular formula C27H21BrClN3O2 and a molecular weight of 534.84 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
PubChem CID127045066
Molecular FormulaC27H21BrClN3O2
Molecular Weight534.84 g/mol
Exact Mass533.05
IUPAC Name2-[5-bromo-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)c2ccc(Br)cc12
InChIInChI=1S/C27H21BrClN3O2/c28-19-7-10-25-22(13-19)23(16-32(25)15-17-5-8-20(29)9-6-17)26(33)27(34)30-12-11-18-14-31-24-4-2-1-3-21(18)24/h1-10,13-14,16,31H,11-12,15H2,(H,30,34)
InChIKeyIHZBTJXRQCOQRO-UHFFFAOYSA-N
XLogP6.13
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.13
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-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide (CID 127045066) is 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-[5-bromo-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)c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
The InChIKey is IHZBTJXRQCOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN3O2/c28-19-7-10-25-22(13-19)23(16-32(25)15-17-5-8-20(29)9-6-17)26(33)27(34)30-12-11-18-14-31-24-4-2-1-3-21(18)24/h1-10,13-14,16,31H,11-12,15H2,(H,30,34).
What are the key properties of 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide?
2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide has a molecular weight of 534.84 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 127045066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).