methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate

C26H25ClN2O2 — CID 101005869

IUPACmethyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](CC1(Cl)C=Nc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25ClN2O2/c1-31-25(30)24(16-26(27)19-28-23-15-9-8-14-22(23)26)29(17-20-10-4-2-5-11-20)18-21-12-6-3-7-13-21/h2-15,19,24H,16-18H2,1H3/t24-,26?/m0/s1
InChIKeyLFWLAMTXPBZTJX-QSAPEBAKSA-N
MW432.95 g/mol
LogP5.47
Rot. Bonds8

About methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate

methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate (PubChem CID 101005869) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate
PubChem CID101005869
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Namemethyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](CC1(Cl)C=Nc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25ClN2O2/c1-31-25(30)24(16-26(27)19-28-23-15-9-8-14-22(23)26)29(17-20-10-4-2-5-11-20)18-21-12-6-3-7-13-21/h2-15,19,24H,16-18H2,1H3/t24-,26?/m0/s1
InChIKeyLFWLAMTXPBZTJX-QSAPEBAKSA-N
XLogP5.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate (CID 101005869) is methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate is COC(=O)[C@H](CC1(Cl)C=Nc2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate?
The InChIKey is LFWLAMTXPBZTJX-QSAPEBAKSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-31-25(30)24(16-26(27)19-28-23-15-9-8-14-22(23)26)29(17-20-10-4-2-5-11-20)18-21-12-6-3-7-13-21/h2-15,19,24H,16-18H2,1H3/t24-,26?/m0/s1.
What are the key properties of methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate?
methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate has a molecular weight of 432.95 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-chloroindol-3-yl)-2-(dibenzylamino)propanoate is sourced from PubChem (CID 101005869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).