methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate

C22H21N3O3 — CID 1183268

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyPSTSOQZJAMHLND-FQEVSTJZSA-N
MW375.43 g/mol
LogP3.09
Rot. Bonds6

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate (PubChem CID 1183268) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
PubChem CID1183268
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyPSTSOQZJAMHLND-FQEVSTJZSA-N
XLogP3.09
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate (CID 1183268) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate?
The InChIKey is PSTSOQZJAMHLND-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate has a molecular weight of 375.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate is sourced from PubChem (CID 1183268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).