(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

C16H11BrN4O — CID 58486134

IUPAC(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIInChI=1S/C16H11BrN4O/c17-10-4-11-14(18-7-10)20-15(22)16(11)5-12(16)8-1-2-9-6-19-21-13(9)3-8/h1-4,6-7,12H,5H2,(H,19,21)(H,18,20,22)/t12-,16-/m0/s1
InChIKeySOFNVBFUKBQKDY-LRDDRELGSA-N
MW355.20 g/mol
LogP3.10
Rot. Bonds1

About (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (PubChem CID 58486134) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
PubChem CID58486134
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIInChI=1S/C16H11BrN4O/c17-10-4-11-14(18-7-10)20-15(22)16(11)5-12(16)8-1-2-9-6-19-21-13(9)3-8/h1-4,6-7,12H,5H2,(H,19,21)(H,18,20,22)/t12-,16-/m0/s1
InChIKeySOFNVBFUKBQKDY-LRDDRELGSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (CID 58486134) is (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is O=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1.
What is the InChIKey of (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The InChIKey is SOFNVBFUKBQKDY-LRDDRELGSA-N. The full InChI is InChI=1S/C16H11BrN4O/c17-10-4-11-14(18-7-10)20-15(22)16(11)5-12(16)8-1-2-9-6-19-21-13(9)3-8/h1-4,6-7,12H,5H2,(H,19,21)(H,18,20,22)/t12-,16-/m0/s1.
What are the key properties of (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one has a molecular weight of 355.20 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-bromo-2'-(1H-indazol-6-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).