5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

C12H11BrClNO3 — CID 818012

IUPAC5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CCCl)c2ccc(Br)cc2C12OCCO2
InChIInChI=1S/C12H11BrClNO3/c13-8-1-2-10-9(7-8)12(17-5-6-18-12)11(16)15(10)4-3-14/h1-2,7H,3-6H2
InChIKeyKWNQCKDUEHGMHI-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.23
Rot. Bonds2

About 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 818012) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID818012
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CCCl)c2ccc(Br)cc2C12OCCO2
InChIInChI=1S/C12H11BrClNO3/c13-8-1-2-10-9(7-8)12(17-5-6-18-12)11(16)15(10)4-3-14/h1-2,7H,3-6H2
InChIKeyKWNQCKDUEHGMHI-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2'-Oxospiro[[1,3]dioxolane-2,3'-indolin]-1'-yl)propanenitrile
CID 600599
5'-Bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 691240
6-Prop-2-ynylspiro[1,3-dioxolane-2,3'-indoline]-7-one
CID 699047
Ethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
CID 1110230
2-(5'-bromo-2'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,3'-(1'H)-indol]-1'-yl)-N-hydroxyacetamide
CID 4330464
5'-Bromo-1'-(3,3-dimethyl-2-oxobutyl)spiro(1,3-dioxolane-2,3'-(3H)indol)-2'(1'H)-one
CID 4443473
11-Bromo-7-(methylethyl)spiro[1,3-dioxane-2,3'-indoline]-8-one
CID 9177572
4-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybutanamide
CID 90467932
6-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyhexanamide
CID 90467933
Methyl 2-(11-bromo-8-oxospiro[1,3-dioxane-2,3'-indoline]-7-yl)acetate
CID 658905
2-[[2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxyacetamide
CID 71602399
2-(5'-bromo-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)-N-hydroxyacetamide
CID 73348808

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 818012) is 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(CCCl)c2ccc(Br)cc2C12OCCO2.
What is the InChIKey of 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is KWNQCKDUEHGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c13-8-1-2-10-9(7-8)12(17-5-6-18-12)11(16)15(10)4-3-14/h1-2,7H,3-6H2.
What are the key properties of 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 332.58 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-(2-chloroethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 818012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).