methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate

C17H17NO2 — CID 57097201

IUPACmethyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-11-14-9-5-6-10-15(14)18(16)12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyXWPSRCMHMYPPRE-INIZCTEOSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds3

About methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate (PubChem CID 57097201) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate
PubChem CID57097201
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-11-14-9-5-6-10-15(14)18(16)12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyXWPSRCMHMYPPRE-INIZCTEOSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate (CID 57097201) is methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is XWPSRCMHMYPPRE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16-11-14-9-5-6-10-15(14)18(16)12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 57097201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).