methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate

C21H28N2O2 — CID 67885308

IUPACmethyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(CC)n4C(=O)OC)C[C@H]21
InChIInChI=1S/C21H28N2O2/c1-4-11-22-12-7-9-14-15-8-6-10-18-20(15)16(13-19(14)22)17(5-2)23(18)21(24)25-3/h6,8,10,14,19H,4-5,7,9,11-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyPYENVWPFSCMLKK-AUUYWEPGSA-N
MW340.47 g/mol
LogP4.33
Rot. Bonds3

About methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate

methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 67885308) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
PubChem CID67885308
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Namemethyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(CC)n4C(=O)OC)C[C@H]21
InChIInChI=1S/C21H28N2O2/c1-4-11-22-12-7-9-14-15-8-6-10-18-20(15)16(13-19(14)22)17(5-2)23(18)21(24)25-3/h6,8,10,14,19H,4-5,7,9,11-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyPYENVWPFSCMLKK-AUUYWEPGSA-N
XLogP4.33
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The IUPAC name of methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 67885308) is methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate.
What is the SMILES notation for methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The canonical SMILES for methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate is CCCN1CCC[C@@H]2c3cccc4c3c(c(CC)n4C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The InChIKey is PYENVWPFSCMLKK-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-11-22-12-7-9-14-15-8-6-10-18-20(15)16(13-19(14)22)17(5-2)23(18)21(24)25-3/h6,8,10,14,19H,4-5,7,9,11-13H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 67885308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).