N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide

C27H25ClN4O5 — CID 132569672

IUPACN-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H25ClN4O5/c28-18-8-11-23-20(16-18)27(36-14-3-15-37-27)26(35)32(23)13-12-24(33)30-19-9-6-17(7-10-19)25(34)31-22-5-2-1-4-21(22)29/h1-2,4-11,16H,3,12-15,29H2,(H,30,33)(H,31,34)
InChIKeyZXTYSFIDIZTHSM-UHFFFAOYSA-N
MW520.97 g/mol
LogP4.14
Rot. Bonds6

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

N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide (PubChem CID 132569672) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide
PubChem CID132569672
Molecular FormulaC27H25ClN4O5
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC NameN-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H25ClN4O5/c28-18-8-11-23-20(16-18)27(36-14-3-15-37-27)26(35)32(23)13-12-24(33)30-19-9-6-17(7-10-19)25(34)31-22-5-2-1-4-21(22)29/h1-2,4-11,16H,3,12-15,29H2,(H,30,33)(H,31,34)
InChIKeyZXTYSFIDIZTHSM-UHFFFAOYSA-N
XLogP4.14
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.14
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-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide (CID 132569672) is N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide?
The InChIKey is ZXTYSFIDIZTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c28-18-8-11-23-20(16-18)27(36-14-3-15-37-27)26(35)32(23)13-12-24(33)30-19-9-6-17(7-10-19)25(34)31-22-5-2-1-4-21(22)29/h1-2,4-11,16H,3,12-15,29H2,(H,30,33)(H,31,34).
What are the key properties of N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide?
N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide has a molecular weight of 520.97 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-(5'-chloro-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)propanoylamino]benzamide is sourced from PubChem (CID 132569672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).