methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H22ClNO3 — CID 11949115

IUPACmethyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-22-17(21)16-8-12-4-7-14(20)9-15(12)19(16)10-11-2-5-13(18)6-3-11/h2-3,5-6,12,14-16,20H,4,7-10H2,1H3/t12-,14+,15-,16-/m0/s1
InChIKeyXGBUDELNFLLPIY-UKMLZYKCSA-N
MW323.82 g/mol
LogP2.62
Rot. Bonds3

About methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949115) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949115
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namemethyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-22-17(21)16-8-12-4-7-14(20)9-15(12)19(16)10-11-2-5-13(18)6-3-11/h2-3,5-6,12,14-16,20H,4,7-10H2,1H3/t12-,14+,15-,16-/m0/s1
InChIKeyXGBUDELNFLLPIY-UKMLZYKCSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-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 (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949115) is methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is XGBUDELNFLLPIY-UKMLZYKCSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-22-17(21)16-8-12-4-7-14(20)9-15(12)19(16)10-11-2-5-13(18)6-3-11/h2-3,5-6,12,14-16,20H,4,7-10H2,1H3/t12-,14+,15-,16-/m0/s1.
What are the key properties of methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).