tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate

C23H21BrN4O5 — CID 171853507

IUPACtert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc21
InChIInChI=1S/C23H21BrN4O5/c1-23(2,3)33-22(32)27-11-10-15-17(27)9-8-16(19(15)24)25-18(29)12-28-21(31)14-7-5-4-6-13(14)20(30)26-28/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyVLVYUVDISGCUNZ-UHFFFAOYSA-N
MW513.35 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate

tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate (PubChem CID 171853507) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate
PubChem CID171853507
Molecular FormulaC23H21BrN4O5
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Nametert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc21
InChIInChI=1S/C23H21BrN4O5/c1-23(2,3)33-22(32)27-11-10-15-17(27)9-8-16(19(15)24)25-18(29)12-28-21(31)14-7-5-4-6-13(14)20(30)26-28/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyVLVYUVDISGCUNZ-UHFFFAOYSA-N
XLogP3.83
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate (CID 171853507) is tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Br)c(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc21.
What is the InChIKey of tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate?
The InChIKey is VLVYUVDISGCUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5/c1-23(2,3)33-22(32)27-11-10-15-17(27)9-8-16(19(15)24)25-18(29)12-28-21(31)14-7-5-4-6-13(14)20(30)26-28/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate?
tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate has a molecular weight of 513.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate is sourced from PubChem (CID 171853507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).