2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide

C21H18BrN3O3 — CID 163362077

IUPAC2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide
SMILESCc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4ccc(Br)cc34)C2=O)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-2-5-14(6-3-12)25-9-8-18(21(25)28)24-20(27)19(26)16-11-23-17-7-4-13(22)10-15(16)17/h2-7,10-11,18,23H,8-9H2,1H3,(H,24,27)
InChIKeyFRTCELCKOMDMAN-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.34
Rot. Bonds4

About 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide

2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide (PubChem CID 163362077) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide
PubChem CID163362077
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide
SMILESCc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4ccc(Br)cc34)C2=O)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-2-5-14(6-3-12)25-9-8-18(21(25)28)24-20(27)19(26)16-11-23-17-7-4-13(22)10-15(16)17/h2-7,10-11,18,23H,8-9H2,1H3,(H,24,27)
InChIKeyFRTCELCKOMDMAN-UHFFFAOYSA-N
XLogP3.34
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.34
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-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide (CID 163362077) is 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide is Cc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4ccc(Br)cc34)C2=O)cc1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide?
The InChIKey is FRTCELCKOMDMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-12-2-5-14(6-3-12)25-9-8-18(21(25)28)24-20(27)19(26)16-11-23-17-7-4-13(22)10-15(16)17/h2-7,10-11,18,23H,8-9H2,1H3,(H,24,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide?
2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide has a molecular weight of 440.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-2-oxoacetamide is sourced from PubChem (CID 163362077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).