methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate

C26H26N2O2 — CID 57055437

IUPACmethyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1
InChIKeyHHVOOJDLCVOLKI-VWLOTQADSA-N
MW398.51 g/mol
LogP4.95
Rot. Bonds8

About methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 57055437) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID57055437
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namemethyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1
InChIKeyHHVOOJDLCVOLKI-VWLOTQADSA-N
XLogP4.95
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate (CID 57055437) is methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is HHVOOJDLCVOLKI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 398.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 57055437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).