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

C21H26N2O2 — CID 6447653

IUPAC(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)OC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N2O2/c1-13(24)7-14(2)25-12-15-8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23(3)11-15/h4-7,10,15,18,20,22H,8-9,11-12H2,1-3H3/b14-7-/t15-,18?,20-/m1/s1
InChIKeyLEUKFYHNMCLDBP-PGGDVDDASA-N
MW338.45 g/mol
LogP3.64
Rot. Bonds4

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

(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one (PubChem CID 6447653) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
PubChem CID6447653
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)OC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N2O2/c1-13(24)7-14(2)25-12-15-8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23(3)11-15/h4-7,10,15,18,20,22H,8-9,11-12H2,1-3H3/b14-7-/t15-,18?,20-/m1/s1
InChIKeyLEUKFYHNMCLDBP-PGGDVDDASA-N
XLogP3.64
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.64
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 (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one?
The IUPAC name of (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one (CID 6447653) is (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one is CC(=O)/C=C(/C)OC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one?
The InChIKey is LEUKFYHNMCLDBP-PGGDVDDASA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13(24)7-14(2)25-12-15-8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23(3)11-15/h4-7,10,15,18,20,22H,8-9,11-12H2,1-3H3/b14-7-/t15-,18?,20-/m1/s1.
What are the key properties of (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one?
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one has a molecular weight of 338.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one is sourced from PubChem (CID 6447653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).