methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate

C17H17NO3 — CID 139044641

IUPACmethyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](O)[C@]1(C)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-17(12-8-4-3-5-9-12)15(19)13-10-6-7-11-14(13)18(17)16(20)21-2/h3-11,15,19H,1-2H3/t15-,17+/m1/s1
InChIKeyAIYLQVLRUJVQDN-WBVHZDCISA-N
MW283.33 g/mol
LogP3.22
Rot. Bonds1

About methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate

methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate (PubChem CID 139044641) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate
PubChem CID139044641
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](O)[C@]1(C)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-17(12-8-4-3-5-9-12)15(19)13-10-6-7-11-14(13)18(17)16(20)21-2/h3-11,15,19H,1-2H3/t15-,17+/m1/s1
InChIKeyAIYLQVLRUJVQDN-WBVHZDCISA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-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 (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate (CID 139044641) is methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate is COC(=O)N1c2ccccc2[C@@H](O)[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The InChIKey is AIYLQVLRUJVQDN-WBVHZDCISA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(12-8-4-3-5-9-12)15(19)13-10-6-7-11-14(13)18(17)16(20)21-2/h3-11,15,19H,1-2H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate?
methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-methyl-2-phenyl-3H-indole-1-carboxylate is sourced from PubChem (CID 139044641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).