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

C19H28N2O4 — CID 118764082

IUPAC3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(C(C)C)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C19H28N2O4/c1-12(2)15-6-5-14(17(22)20-15)18(23)21-10-9-19(25-4)8-7-13(24-3)11-16(19)21/h5-6,12-13,16H,7-11H2,1-4H3,(H,20,22)/t13-,16+,19-/m1/s1
InChIKeyMTKIZMDLMKDIDX-ACWOFJMJSA-N
MW348.44 g/mol
LogP2.30
Rot. Bonds4

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

3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 118764082) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID118764082
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(C(C)C)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C19H28N2O4/c1-12(2)15-6-5-14(17(22)20-15)18(23)21-10-9-19(25-4)8-7-13(24-3)11-16(19)21/h5-6,12-13,16H,7-11H2,1-4H3,(H,20,22)/t13-,16+,19-/m1/s1
InChIKeyMTKIZMDLMKDIDX-ACWOFJMJSA-N
XLogP2.30
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (CID 118764082) is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(C(C)C)[nH]c3=O)[C@H]2C1.
What is the InChIKey of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is MTKIZMDLMKDIDX-ACWOFJMJSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)15-6-5-14(17(22)20-15)18(23)21-10-9-19(25-4)8-7-13(24-3)11-16(19)21/h5-6,12-13,16H,7-11H2,1-4H3,(H,20,22)/t13-,16+,19-/m1/s1.
What are the key properties of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 348.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 118764082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).