5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one

C16H18BrNO2 — CID 15956439

IUPAC5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCCCCC(=O)C1CC12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H18BrNO2/c1-2-3-4-5-14(19)12-9-16(12)11-8-10(17)6-7-13(11)18-15(16)20/h6-8,12H,2-5,9H2,1H3,(H,18,20)
InChIKeyKZBDGFCPQKTEKM-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.81
Rot. Bonds5

About 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one

5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956439) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956439
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCCCCC(=O)C1CC12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H18BrNO2/c1-2-3-4-5-14(19)12-9-16(12)11-8-10(17)6-7-13(11)18-15(16)20/h6-8,12H,2-5,9H2,1H3,(H,18,20)
InChIKeyKZBDGFCPQKTEKM-UHFFFAOYSA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-oxindole
CID 611193
5'-Bromo-2-butyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956438
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
CID 12052796
5-bromo-3-(2-fluorobenzyl)-1,3-dihydro-2H-indol-2-one
CID 2994360
tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 11948622
ethyl (1S,3R)-5'-bromo-2,2-dimethyl-2'-oxo-spiro[cyclopropane-3,3'-indoline]-1-carboxylate
CID 15956354
ethyl (1S,2S)-5'-bromo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956404
isopropyl (1S,2S)-5'-bromo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956419
(1S,2S)-5'-bromo-2-(pyrrolidine-1-carbonyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956432
(1S,2S)-5'-bromo-2-(piperidine-1-carbonyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956433
(1S,2S)-5'-bromo-2-(thiazolidine-3-carbonyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956434
(1S,2S)-5'-bromo-N-methoxy-N-methyl-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxamide
CID 15956435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956439) is 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one is CCCCCC(=O)C1CC12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is KZBDGFCPQKTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-2-3-4-5-14(19)12-9-16(12)11-8-10(17)6-7-13(11)18-15(16)20/h6-8,12H,2-5,9H2,1H3,(H,18,20).
What are the key properties of 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 336.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2'-hexanoylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).