5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one

C17H24N2O4 — CID 118761847

IUPAC5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c[nH]c(C)cc3=O)[C@H]2C1
InChIInChI=1S/C17H24N2O4/c1-11-8-14(20)13(10-18-11)16(21)19-7-6-17(23-3)5-4-12(22-2)9-15(17)19/h8,10,12,15H,4-7,9H2,1-3H3,(H,18,20)/t12-,15+,17-/m1/s1
InChIKeyKZLGVIVZDBAWSJ-ISTRZQFTSA-N
MW320.39 g/mol
LogP1.48
Rot. Bonds3

About 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one

5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 118761847) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID118761847
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c[nH]c(C)cc3=O)[C@H]2C1
InChIInChI=1S/C17H24N2O4/c1-11-8-14(20)13(10-18-11)16(21)19-7-6-17(23-3)5-4-12(22-2)9-15(17)19/h8,10,12,15H,4-7,9H2,1-3H3,(H,18,20)/t12-,15+,17-/m1/s1
InChIKeyKZLGVIVZDBAWSJ-ISTRZQFTSA-N
XLogP1.48
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one (CID 118761847) is 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c[nH]c(C)cc3=O)[C@H]2C1.
What is the InChIKey of 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is KZLGVIVZDBAWSJ-ISTRZQFTSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-8-14(20)13(10-18-11)16(21)19-7-6-17(23-3)5-4-12(22-2)9-15(17)19/h8,10,12,15H,4-7,9H2,1-3H3,(H,18,20)/t12-,15+,17-/m1/s1.
What are the key properties of 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 320.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 118761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).