1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one

C14H17BrN2O3 — CID 58932582

IUPAC1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESNCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H17BrN2O3/c15-10-3-4-12-11(9-10)14(19-7-2-8-20-14)13(18)17(12)6-1-5-16/h3-4,9H,1-2,5-8,16H2
InChIKeyGWOSGBVMRDAGAJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.73
Rot. Bonds3

About 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 58932582) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID58932582
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESNCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H17BrN2O3/c15-10-3-4-12-11(9-10)14(19-7-2-8-20-14)13(18)17(12)6-1-5-16/h3-4,9H,1-2,5-8,16H2
InChIKeyGWOSGBVMRDAGAJ-UHFFFAOYSA-N
XLogP1.73
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 58932582) is 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one is NCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21.
What is the InChIKey of 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is GWOSGBVMRDAGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-10-3-4-12-11(9-10)14(19-7-2-8-20-14)13(18)17(12)6-1-5-16/h3-4,9H,1-2,5-8,16H2.
What are the key properties of 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 341.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 58932582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).