methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate

C17H17NO2 — CID 59153336

IUPACmethyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12/h2-4,6-7,10-11,18H,5,8-9H2,1H3/b13-10+
InChIKeyYJZYUDIDBRVOPF-JLHYYAGUSA-N
MW267.33 g/mol
LogP3.68
Rot. Bonds2

About methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate

methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 59153336) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID59153336
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12/h2-4,6-7,10-11,18H,5,8-9H2,1H3/b13-10+
InChIKeyYJZYUDIDBRVOPF-JLHYYAGUSA-N
XLogP3.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate (CID 59153336) is methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1cc2c([nH]1)CCC/C2=C\c1ccccc1.
What is the InChIKey of methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is YJZYUDIDBRVOPF-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12/h2-4,6-7,10-11,18H,5,8-9H2,1H3/b13-10+.
What are the key properties of methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate?
methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 59153336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).