propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C14H14BrNO3 — CID 15956419

IUPACpropan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C14H14BrNO3/c1-7(2)19-12(17)10-6-14(10)9-5-8(15)3-4-11(9)16-13(14)18/h3-5,7,10H,6H2,1-2H3,(H,16,18)/t10-,14-/m1/s1
InChIKeyPFPGBGLIJQDPIN-QMTHXVAHSA-N
MW324.17 g/mol
LogP2.61
Rot. Bonds2

About propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956419) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956419
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namepropan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C14H14BrNO3/c1-7(2)19-12(17)10-6-14(10)9-5-8(15)3-4-11(9)16-13(14)18/h3-5,7,10H,6H2,1-2H3,(H,16,18)/t10-,14-/m1/s1
InChIKeyPFPGBGLIJQDPIN-QMTHXVAHSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956419) is propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CC(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is PFPGBGLIJQDPIN-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-7(2)19-12(17)10-6-14(10)9-5-8(15)3-4-11(9)16-13(14)18/h3-5,7,10H,6H2,1-2H3,(H,16,18)/t10-,14-/m1/s1.
What are the key properties of propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).