(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one

C22H28N2O2 — CID 6447656

IUPAC(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
SMILESCCCN1C[C@H](CO/C=C/C(C)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N2O2/c1-3-8-24-13-16(14-26-9-7-15(2)25)10-19-18-5-4-6-20-22(18)17(12-23-20)11-21(19)24/h4-7,9,12,16,19,21,23H,3,8,10-11,13-14H2,1-2H3/b9-7+/t16-,19?,21-/m1/s1
InChIKeyFBXYUYQUYOPSHU-YXXAHHGESA-N
MW352.48 g/mol
LogP4.03
Rot. Bonds6

About (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one

(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one (PubChem CID 6447656) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
PubChem CID6447656
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
SMILESCCCN1C[C@H](CO/C=C/C(C)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N2O2/c1-3-8-24-13-16(14-26-9-7-15(2)25)10-19-18-5-4-6-20-22(18)17(12-23-20)11-21(19)24/h4-7,9,12,16,19,21,23H,3,8,10-11,13-14H2,1-2H3/b9-7+/t16-,19?,21-/m1/s1
InChIKeyFBXYUYQUYOPSHU-YXXAHHGESA-N
XLogP4.03
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one?
The IUPAC name of (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one (CID 6447656) is (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one.
What is the SMILES notation for (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one?
The canonical SMILES for (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one is CCCN1C[C@H](CO/C=C/C(C)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one?
The InChIKey is FBXYUYQUYOPSHU-YXXAHHGESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-8-24-13-16(14-26-9-7-15(2)25)10-19-18-5-4-6-20-22(18)17(12-23-20)11-21(19)24/h4-7,9,12,16,19,21,23H,3,8,10-11,13-14H2,1-2H3/b9-7+/t16-,19?,21-/m1/s1.
What are the key properties of (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one?
(E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one has a molecular weight of 352.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one is sourced from PubChem (CID 6447656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).