methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate

C21H27NO3 — CID 134834858

IUPACmethyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1[C@@H]1CO1
InChIInChI=1S/C21H27NO3/c1-14-19(20(23)24-3)16(17-13-25-17)11-18-21(14,2)9-10-22(18)12-15-7-5-4-6-8-15/h4-8,16-18H,9-13H2,1-3H3/t16-,17-,18-,21+/m0/s1
InChIKeyFFJLCEFUEZUDTN-RYLXDESZSA-N
MW341.45 g/mol
LogP3.18
Rot. Bonds4

About methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate

methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (PubChem CID 134834858) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
PubChem CID134834858
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1[C@@H]1CO1
InChIInChI=1S/C21H27NO3/c1-14-19(20(23)24-3)16(17-13-25-17)11-18-21(14,2)9-10-22(18)12-15-7-5-4-6-8-15/h4-8,16-18H,9-13H2,1-3H3/t16-,17-,18-,21+/m0/s1
InChIKeyFFJLCEFUEZUDTN-RYLXDESZSA-N
XLogP3.18
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate
CID 122366153
methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134834857
methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134857867

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (CID 134834858) is methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is COC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1[C@@H]1CO1.
What is the InChIKey of methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The InChIKey is FFJLCEFUEZUDTN-RYLXDESZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-19(20(23)24-3)16(17-13-25-17)11-18-21(14,2)9-10-22(18)12-15-7-5-4-6-8-15/h4-8,16-18H,9-13H2,1-3H3/t16-,17-,18-,21+/m0/s1.
What are the key properties of methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is sourced from PubChem (CID 134834858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).