2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C19H15BrClF2NO2 — CID 172625713

IUPAC2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(OC(F)F)cc21
InChIInChI=1S/C19H15BrClF2NO2/c20-16(11-1-3-12(21)4-2-11)17(25)24-10-19(7-8-19)14-6-5-13(9-15(14)24)26-18(22)23/h1-6,9,16,18H,7-8,10H2
InChIKeyWOOAFAONKVVDAQ-UHFFFAOYSA-N
MW442.69 g/mol
LogP5.46
Rot. Bonds4

About 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 172625713) has the molecular formula C19H15BrClF2NO2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
PubChem CID172625713
Molecular FormulaC19H15BrClF2NO2
Molecular Weight442.69 g/mol
Exact Mass440.99
IUPAC Name2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(OC(F)F)cc21
InChIInChI=1S/C19H15BrClF2NO2/c20-16(11-1-3-12(21)4-2-11)17(25)24-10-19(7-8-19)14-6-5-13(9-15(14)24)26-18(22)23/h1-6,9,16,18H,7-8,10H2
InChIKeyWOOAFAONKVVDAQ-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The IUPAC name of 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 172625713) is 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.
What is the SMILES notation for 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The canonical SMILES for 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is O=C(C(Br)c1ccc(Cl)cc1)N1CC2(CC2)c2ccc(OC(F)F)cc21.
What is the InChIKey of 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
The InChIKey is WOOAFAONKVVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF2NO2/c20-16(11-1-3-12(21)4-2-11)17(25)24-10-19(7-8-19)14-6-5-13(9-15(14)24)26-18(22)23/h1-6,9,16,18H,7-8,10H2.
What are the key properties of 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?
2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 442.69 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 172625713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).