(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one

C18H15BrClNO — CID 58305388

IUPAC(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CCBr)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO/c19-9-10-21-16-4-2-1-3-14(16)18(17(21)22)11-15(18)12-5-7-13(20)8-6-12/h1-8,15H,9-11H2/t15-,18-/m1/s1
InChIKeyMRHXMCBJRWBXBJ-CRAIPNDOSA-N
MW376.68 g/mol
LogP4.51
Rot. Bonds3

About (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one

(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58305388) has the molecular formula C18H15BrClNO and a molecular weight of 376.68 g/mol. Its IUPAC name is (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58305388
Molecular FormulaC18H15BrClNO
Molecular Weight376.68 g/mol
Exact Mass375.00
IUPAC Name(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CCBr)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO/c19-9-10-21-16-4-2-1-3-14(16)18(17(21)22)11-15(18)12-5-7-13(20)8-6-12/h1-8,15H,9-11H2/t15-,18-/m1/s1
InChIKeyMRHXMCBJRWBXBJ-CRAIPNDOSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 58305388) is (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(CCBr)c2ccccc2[C@@]12C[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is MRHXMCBJRWBXBJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H15BrClNO/c19-9-10-21-16-4-2-1-3-14(16)18(17(21)22)11-15(18)12-5-7-13(20)8-6-12/h1-8,15H,9-11H2/t15-,18-/m1/s1.
What are the key properties of (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one?
(1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 376.68 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1'-(2-bromoethyl)-2-(4-chlorophenyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58305388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).