(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one

C25H32N2O2 — CID 134132595

IUPAC(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H32N2O2/c1-5-29-17-12-16(14-26-15-17)19-7-8-20-18-6-9-22-25(3,13-23(28)27(22)4)21(18)10-11-24(19,20)2/h7,9,12,14-15,18,20-21H,5-6,8,10-11,13H2,1-4H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyKDQOFDJIIYPCTM-XPMKPVRUSA-N
MW392.54 g/mol
LogP5.07
Rot. Bonds3

About (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one

(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one (PubChem CID 134132595) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one.

Molecular Properties

Compound Name(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
PubChem CID134132595
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H32N2O2/c1-5-29-17-12-16(14-26-15-17)19-7-8-20-18-6-9-22-25(3,13-23(28)27(22)4)21(18)10-11-24(19,20)2/h7,9,12,14-15,18,20-21H,5-6,8,10-11,13H2,1-4H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyKDQOFDJIIYPCTM-XPMKPVRUSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one?
The IUPAC name of (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one (CID 134132595) is (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one.
What is the SMILES notation for (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one?
The canonical SMILES for (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one is CCOc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one?
The InChIKey is KDQOFDJIIYPCTM-XPMKPVRUSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-5-29-17-12-16(14-26-15-17)19-7-8-20-18-6-9-22-25(3,13-23(28)27(22)4)21(18)10-11-24(19,20)2/h7,9,12,14-15,18,20-21H,5-6,8,10-11,13H2,1-4H3/t18-,20-,21-,24+,25+/m0/s1.
What are the key properties of (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one?
(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one has a molecular weight of 392.54 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one is sourced from PubChem (CID 134132595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).