2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide

C21H18BrN3O2 — CID 163371392

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C21H18BrN3O2/c22-14-2-4-16-17(9-14)21(6-7-21)12-25(20(16)27)11-19(26)24-15-3-1-13-5-8-23-18(13)10-15/h1-5,8-10,23H,6-7,11-12H2,(H,24,26)
InChIKeyISDSLHDMPNDXAD-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.06
Rot. Bonds3

About 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide (PubChem CID 163371392) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide
PubChem CID163371392
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C21H18BrN3O2/c22-14-2-4-16-17(9-14)21(6-7-21)12-25(20(16)27)11-19(26)24-15-3-1-13-5-8-23-18(13)10-15/h1-5,8-10,23H,6-7,11-12H2,(H,24,26)
InChIKeyISDSLHDMPNDXAD-UHFFFAOYSA-N
XLogP4.06
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
CID 163371937
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 163371736
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1,8-naphthyridin-2-yl)acetamide
CID 163371305
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
CID 163370956
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(2-methylimidazo[1,2-b]pyridazin-6-yl)acetamide
CID 163370957
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
CID 163372085
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
CID 163371757
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-([1,3]oxazolo[5,4-b]pyridin-2-yl)acetamide
CID 163371502
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163371086
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(3-fluoro-5-isocyano-2-pyridinyl)acetamide
CID 170542089

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide (CID 163371392) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide?
The InChIKey is ISDSLHDMPNDXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c22-14-2-4-16-17(9-14)21(6-7-21)12-25(20(16)27)11-19(26)24-15-3-1-13-5-8-23-18(13)10-15/h1-5,8-10,23H,6-7,11-12H2,(H,24,26).
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide has a molecular weight of 424.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide is sourced from PubChem (CID 163371392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).