ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate

C15H21NO2 — CID 44518584

IUPACethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)C1=C2C=CCC[C@H]2N2CCCC[C@H]12
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)14-11-7-3-4-8-12(11)16-10-6-5-9-13(14)16/h3,7,12-13H,2,4-6,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyZBQXMQJUQJWKHD-CHWSQXEVSA-N
MW247.34 g/mol
LogP2.43
Rot. Bonds2

About ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate

ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate (PubChem CID 44518584) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate
PubChem CID44518584
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)C1=C2C=CCC[C@H]2N2CCCC[C@H]12
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)14-11-7-3-4-8-12(11)16-10-6-5-9-13(14)16/h3,7,12-13H,2,4-6,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyZBQXMQJUQJWKHD-CHWSQXEVSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate (CID 44518584) is ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate is CCOC(=O)C1=C2C=CCC[C@H]2N2CCCC[C@H]12.
What is the InChIKey of ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate?
The InChIKey is ZBQXMQJUQJWKHD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-15(17)14-11-7-3-4-8-12(11)16-10-6-5-9-13(14)16/h3,7,12-13H,2,4-6,8-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate?
ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,9aR)-3,4,4a,6,7,8,9,9a-octahydropyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 44518584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).