methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate

C16H19NO3 — CID 134952036

IUPACmethyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C16H19NO3/c1-20-16(19)17-8-7-12-9-13(18)10-14(15(12)17)11-5-3-2-4-6-11/h2-6,12,14-15H,7-10H2,1H3/t12-,14-,15+/m1/s1
InChIKeyRZYJNIHSXKJETQ-YUELXQCFSA-N
MW273.33 g/mol
LogP2.59
Rot. Bonds1

About methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate

methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 134952036) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID134952036
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C16H19NO3/c1-20-16(19)17-8-7-12-9-13(18)10-14(15(12)17)11-5-3-2-4-6-11/h2-6,12,14-15H,7-10H2,1H3/t12-,14-,15+/m1/s1
InChIKeyRZYJNIHSXKJETQ-YUELXQCFSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate 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 methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 134952036) is methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CC[C@@H]2CC(=O)C[C@H](c3ccccc3)[C@H]21.
What is the InChIKey of methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is RZYJNIHSXKJETQ-YUELXQCFSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-16(19)17-8-7-12-9-13(18)10-14(15(12)17)11-5-3-2-4-6-11/h2-6,12,14-15H,7-10H2,1H3/t12-,14-,15+/m1/s1.
What are the key properties of methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 134952036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).