5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one

C19H23N3O4 — CID 118782662

IUPAC5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CC2
InChIInChI=1S/C19H23N3O4/c1-26-19-8-7-14(23)11-16(19)21(10-9-19)18(25)15-12-17(24)22(20-15)13-5-3-2-4-6-13/h2-6,12,14,16,20,23H,7-11H2,1H3/t14-,16-,19+/m0/s1
InChIKeyDHFLQYYKACDEPW-URLQWDBASA-N
MW357.41 g/mol
LogP1.31
Rot. Bonds3

About 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one

5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 118782662) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID118782662
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CC2
InChIInChI=1S/C19H23N3O4/c1-26-19-8-7-14(23)11-16(19)21(10-9-19)18(25)15-12-17(24)22(20-15)13-5-3-2-4-6-13/h2-6,12,14,16,20,23H,7-11H2,1H3/t14-,16-,19+/m0/s1
InChIKeyDHFLQYYKACDEPW-URLQWDBASA-N
XLogP1.31
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-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,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one (CID 118782662) is 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CC2.
What is the InChIKey of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DHFLQYYKACDEPW-URLQWDBASA-N. The full InChI is InChI=1S/C19H23N3O4/c1-26-19-8-7-14(23)11-16(19)21(10-9-19)18(25)15-12-17(24)22(20-15)13-5-3-2-4-6-13/h2-6,12,14,16,20,23H,7-11H2,1H3/t14-,16-,19+/m0/s1.
What are the key properties of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 357.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 118782662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).