3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid

C14H14N6O3 — CID 52953038

IUPAC3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1nn[nH]n1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N6O3/c21-13(6-12-17-19-20-18-12)16-11(14(22)23)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,21)(H,22,23)(H,17,18,19,20)
InChIKeySJXNVFFLSOGNKS-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.04
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid (PubChem CID 52953038) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid
PubChem CID52953038
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1nn[nH]n1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N6O3/c21-13(6-12-17-19-20-18-12)16-11(14(22)23)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,21)(H,22,23)(H,17,18,19,20)
InChIKeySJXNVFFLSOGNKS-UHFFFAOYSA-N
XLogP0.04
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid (CID 52953038) is 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid is O=C(Cc1nn[nH]n1)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid?
The InChIKey is SJXNVFFLSOGNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c21-13(6-12-17-19-20-18-12)16-11(14(22)23)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,21)(H,22,23)(H,17,18,19,20).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid has a molecular weight of 314.31 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 52953038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).