diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate

C16H16BrNO5 — CID 122193082

IUPACdiethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H16BrNO5/c1-3-22-13(19)11-12(14(20)23-4-2)16(11)9-7-8(17)5-6-10(9)18-15(16)21/h5-7,11-12H,3-4H2,1-2H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyDLRWOUPRUHTKKD-VXGBXAGGSA-N
MW382.21 g/mol
LogP2.01
Rot. Bonds4

About diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate

diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate (PubChem CID 122193082) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
PubChem CID122193082
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Namediethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H16BrNO5/c1-3-22-13(19)11-12(14(20)23-4-2)16(11)9-7-8(17)5-6-10(9)18-15(16)21/h5-7,11-12H,3-4H2,1-2H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyDLRWOUPRUHTKKD-VXGBXAGGSA-N
XLogP2.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The IUPAC name of diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate (CID 122193082) is diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate.
What is the SMILES notation for diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The canonical SMILES for diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The InChIKey is DLRWOUPRUHTKKD-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-3-22-13(19)11-12(14(20)23-4-2)16(11)9-7-8(17)5-6-10(9)18-15(16)21/h5-7,11-12H,3-4H2,1-2H3,(H,18,21)/t11-,12-/m1/s1.
What are the key properties of diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate has a molecular weight of 382.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate is sourced from PubChem (CID 122193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).