methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate

C22H26N2O3 — CID 11199405

IUPACmethyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate
SMILESCOC(=O)[C@H](Cc1ccc(NCCCn2ccc3ccccc32)cc1)OC
InChIInChI=1S/C22H26N2O3/c1-26-21(22(25)27-2)16-17-8-10-19(11-9-17)23-13-5-14-24-15-12-18-6-3-4-7-20(18)24/h3-4,6-12,15,21,23H,5,13-14,16H2,1-2H3/t21-/m0/s1
InChIKeySEFPREYNVINWKE-NRFANRHFSA-N
MW366.46 g/mol
LogP3.87
Rot. Bonds9

About methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate

methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate (PubChem CID 11199405) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate
PubChem CID11199405
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate
SMILESCOC(=O)[C@H](Cc1ccc(NCCCn2ccc3ccccc32)cc1)OC
InChIInChI=1S/C22H26N2O3/c1-26-21(22(25)27-2)16-17-8-10-19(11-9-17)23-13-5-14-24-15-12-18-6-3-4-7-20(18)24/h3-4,6-12,15,21,23H,5,13-14,16H2,1-2H3/t21-/m0/s1
InChIKeySEFPREYNVINWKE-NRFANRHFSA-N
XLogP3.87
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate?
The IUPAC name of methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate (CID 11199405) is methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate is COC(=O)[C@H](Cc1ccc(NCCCn2ccc3ccccc32)cc1)OC.
What is the InChIKey of methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate?
The InChIKey is SEFPREYNVINWKE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-21(22(25)27-2)16-17-8-10-19(11-9-17)23-13-5-14-24-15-12-18-6-3-4-7-20(18)24/h3-4,6-12,15,21,23H,5,13-14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate?
methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate has a molecular weight of 366.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-indol-1-ylpropylamino)phenyl]-2-methoxypropanoate is sourced from PubChem (CID 11199405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).