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

C17H24N2O5 — CID 118790718

IUPAC5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)c1ccc(=O)[nH]c1)CC2
InChIInChI=1S/C17H24N2O5/c1-23-17-5-4-13(24-9-8-20)10-14(17)19(7-6-17)16(22)12-2-3-15(21)18-11-12/h2-3,11,13-14,20H,4-10H2,1H3,(H,18,21)/t13-,14+,17-/m1/s1
InChIKeyDYTMOTJYTNKNGP-JKIFEVAISA-N
MW336.39 g/mol
LogP0.54
Rot. Bonds5

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

5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one (PubChem CID 118790718) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
PubChem CID118790718
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)c1ccc(=O)[nH]c1)CC2
InChIInChI=1S/C17H24N2O5/c1-23-17-5-4-13(24-9-8-20)10-14(17)19(7-6-17)16(22)12-2-3-15(21)18-11-12/h2-3,11,13-14,20H,4-10H2,1H3,(H,18,21)/t13-,14+,17-/m1/s1
InChIKeyDYTMOTJYTNKNGP-JKIFEVAISA-N
XLogP0.54
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one (CID 118790718) is 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one is CO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)c1ccc(=O)[nH]c1)CC2.
What is the InChIKey of 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is DYTMOTJYTNKNGP-JKIFEVAISA-N. The full InChI is InChI=1S/C17H24N2O5/c1-23-17-5-4-13(24-9-8-20)10-14(17)19(7-6-17)16(22)12-2-3-15(21)18-11-12/h2-3,11,13-14,20H,4-10H2,1H3,(H,18,21)/t13-,14+,17-/m1/s1.
What are the key properties of 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one?
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 336.39 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 118790718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).