ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate

C22H23NO2 — CID 102300854

IUPACethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC=C2c3ccccc3C[C@]2(Cc2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)23-13-12-20-19-11-7-6-10-18(19)15-22(20,16-23)14-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3/t22-/m1/s1
InChIKeyAXOGAOQNOHRGBZ-JOCHJYFZSA-N
MW333.43 g/mol
LogP4.33
Rot. Bonds3

About ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate

ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate (PubChem CID 102300854) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate
PubChem CID102300854
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC=C2c3ccccc3C[C@]2(Cc2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)23-13-12-20-19-11-7-6-10-18(19)15-22(20,16-23)14-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3/t22-/m1/s1
InChIKeyAXOGAOQNOHRGBZ-JOCHJYFZSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate?
The IUPAC name of ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate (CID 102300854) is ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate is CCOC(=O)N1CC=C2c3ccccc3C[C@]2(Cc2ccccc2)C1.
What is the InChIKey of ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate?
The InChIKey is AXOGAOQNOHRGBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-25-21(24)23-13-12-20-19-11-7-6-10-18(19)15-22(20,16-23)14-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate?
ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-9a-benzyl-3,9-dihydro-1H-indeno[2,1-c]pyridine-2-carboxylate is sourced from PubChem (CID 102300854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).