N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide

C26H23BrN4O5 — CID 90465905

IUPACN-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H23BrN4O5/c27-17-8-11-22-19(14-17)26(35-12-3-13-36-26)25(34)31(22)15-23(32)29-18-9-6-16(7-10-18)24(33)30-21-5-2-1-4-20(21)28/h1-2,4-11,14H,3,12-13,15,28H2,(H,29,32)(H,30,33)
InChIKeySTOQJJGQHYZPOX-UHFFFAOYSA-N
MW551.40 g/mol
LogP3.86
Rot. Bonds5

About N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide

N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide (PubChem CID 90465905) has the molecular formula C26H23BrN4O5 and a molecular weight of 551.40 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
PubChem CID90465905
Molecular FormulaC26H23BrN4O5
Molecular Weight551.40 g/mol
Exact Mass550.09
IUPAC NameN-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H23BrN4O5/c27-17-8-11-22-19(14-17)26(35-12-3-13-36-26)25(34)31(22)15-23(32)29-18-9-6-16(7-10-18)24(33)30-21-5-2-1-4-20(21)28/h1-2,4-11,14H,3,12-13,15,28H2,(H,29,32)(H,30,33)
InChIKeySTOQJJGQHYZPOX-UHFFFAOYSA-N
XLogP3.86
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.40
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide (CID 90465905) is N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide?
The InChIKey is STOQJJGQHYZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O5/c27-17-8-11-22-19(14-17)26(35-12-3-13-36-26)25(34)31(22)15-23(32)29-18-9-6-16(7-10-18)24(33)30-21-5-2-1-4-20(21)28/h1-2,4-11,14H,3,12-13,15,28H2,(H,29,32)(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide?
N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide has a molecular weight of 551.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetyl]amino]benzamide is sourced from PubChem (CID 90465905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).