5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C29H25BrN4O3 — CID 2718733

IUPAC5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C(=N/CCc3c(C)[nH]c4ccc(Br)cc34)c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H25BrN4O3/c1-17-8-11-21(12-9-17)34-28(36)25(27(35)33-29(34)37)26(19-6-4-3-5-7-19)31-15-14-22-18(2)32-24-13-10-20(30)16-23(22)24/h3-13,16,32,36H,14-15H2,1-2H3,(H,33,35,37)/b31-26+
InChIKeyMINXYMIYLXWFIW-GKPLWNPISA-N
MW557.45 g/mol
LogP5.17
Rot. Bonds6

About 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 2718733) has the molecular formula C29H25BrN4O3 and a molecular weight of 557.45 g/mol. Its IUPAC name is 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID2718733
Molecular FormulaC29H25BrN4O3
Molecular Weight557.45 g/mol
Exact Mass556.11
IUPAC Name5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C(=N/CCc3c(C)[nH]c4ccc(Br)cc34)c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H25BrN4O3/c1-17-8-11-21(12-9-17)34-28(36)25(27(35)33-29(34)37)26(19-6-4-3-5-7-19)31-15-14-22-18(2)32-24-13-10-20(30)16-23(22)24/h3-13,16,32,36H,14-15H2,1-2H3,(H,33,35,37)/b31-26+
InChIKeyMINXYMIYLXWFIW-GKPLWNPISA-N
XLogP5.17
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 2718733) is 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C(=N/CCc3c(C)[nH]c4ccc(Br)cc34)c3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is MINXYMIYLXWFIW-GKPLWNPISA-N. The full InChI is InChI=1S/C29H25BrN4O3/c1-17-8-11-21(12-9-17)34-28(36)25(27(35)33-29(34)37)26(19-6-4-3-5-7-19)31-15-14-22-18(2)32-24-13-10-20(30)16-23(22)24/h3-13,16,32,36H,14-15H2,1-2H3,(H,33,35,37)/b31-26+.
What are the key properties of 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 557.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-C-phenylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2718733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).