N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide

C21H21ClN2O4 — CID 5115289

IUPACN-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C2(OCCCO2)c2ccccc21
InChIInChI=1S/C21H21ClN2O4/c1-2-17(19(25)23-15-8-5-7-14(22)13-15)24-18-10-4-3-9-16(18)21(20(24)26)27-11-6-12-28-21/h3-5,7-10,13,17H,2,6,11-12H2,1H3,(H,23,25)
InChIKeyMOMFZIJODJNFIY-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.69
Rot. Bonds4

About N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide

N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide (PubChem CID 5115289) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide
PubChem CID5115289
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C2(OCCCO2)c2ccccc21
InChIInChI=1S/C21H21ClN2O4/c1-2-17(19(25)23-15-8-5-7-14(22)13-15)24-18-10-4-3-9-16(18)21(20(24)26)27-11-6-12-28-21/h3-5,7-10,13,17H,2,6,11-12H2,1H3,(H,23,25)
InChIKeyMOMFZIJODJNFIY-UHFFFAOYSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide (CID 5115289) is N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C2(OCCCO2)c2ccccc21.
What is the InChIKey of N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide?
The InChIKey is MOMFZIJODJNFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-2-17(19(25)23-15-8-5-7-14(22)13-15)24-18-10-4-3-9-16(18)21(20(24)26)27-11-6-12-28-21/h3-5,7-10,13,17H,2,6,11-12H2,1H3,(H,23,25).
What are the key properties of N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide?
N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide has a molecular weight of 400.86 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanamide is sourced from PubChem (CID 5115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).