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

C20H26N2O3 — CID 67885465

IUPACmethyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(CO)n4C(=O)OC)C[C@H]21
InChIInChI=1S/C20H26N2O3/c1-3-9-21-10-5-7-13-14-6-4-8-16-19(14)15(11-17(13)21)18(12-23)22(16)20(24)25-2/h4,6,8,13,17,23H,3,5,7,9-12H2,1-2H3/t13-,17-/m1/s1
InChIKeyGKWMTJCKHPNQEM-CXAGYDPISA-N
MW342.44 g/mol
LogP3.26
Rot. Bonds3

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

methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 67885465) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
PubChem CID67885465
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(CO)n4C(=O)OC)C[C@H]21
InChIInChI=1S/C20H26N2O3/c1-3-9-21-10-5-7-13-14-6-4-8-16-19(14)15(11-17(13)21)18(12-23)22(16)20(24)25-2/h4,6,8,13,17,23H,3,5,7,9-12H2,1-2H3/t13-,17-/m1/s1
InChIKeyGKWMTJCKHPNQEM-CXAGYDPISA-N
XLogP3.26
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The IUPAC name of methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 67885465) is methyl (6aR,10aR)-5-(hydroxymethyl)-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-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The canonical SMILES for methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate is CCCN1CCC[C@@H]2c3cccc4c3c(c(CO)n4C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
The InChIKey is GKWMTJCKHPNQEM-CXAGYDPISA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-9-21-10-5-7-13-14-6-4-8-16-19(14)15(11-17(13)21)18(12-23)22(16)20(24)25-2/h4,6,8,13,17,23H,3,5,7,9-12H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate?
methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 67885465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).