sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate

C20H17N2NaO2 — CID 100988913

IUPACsodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate
SMILESO=C([O-])C(Cn1ccc2ccccc21)Cn1ccc2ccccc21.[Na+]
InChIInChI=1S/C20H18N2O2.Na/c23-20(24)17(13-21-11-9-15-5-1-3-7-18(15)21)14-22-12-10-16-6-2-4-8-19(16)22;/h1-12,17H,13-14H2,(H,23,24);/q;+1/p-1
InChIKeyQCQOWGFUHZQOBE-UHFFFAOYSA-M
MW340.36 g/mol
LogP-0.33
Rot. Bonds5

About sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate

sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate (PubChem CID 100988913) has the molecular formula C20H17N2NaO2 and a molecular weight of 340.36 g/mol. Its IUPAC name is sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate.

Molecular Properties

Compound Namesodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate
PubChem CID100988913
Molecular FormulaC20H17N2NaO2
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Namesodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate
SMILESO=C([O-])C(Cn1ccc2ccccc21)Cn1ccc2ccccc21.[Na+]
InChIInChI=1S/C20H18N2O2.Na/c23-20(24)17(13-21-11-9-15-5-1-3-7-18(15)21)14-22-12-10-16-6-2-4-8-19(16)22;/h1-12,17H,13-14H2,(H,23,24);/q;+1/p-1
InChIKeyQCQOWGFUHZQOBE-UHFFFAOYSA-M
XLogP-0.33
TPSA49.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate?
The IUPAC name of sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate (CID 100988913) is sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate.
What is the SMILES notation for sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate?
The canonical SMILES for sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate is O=C([O-])C(Cn1ccc2ccccc21)Cn1ccc2ccccc21.[Na+].
What is the InChIKey of sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate?
The InChIKey is QCQOWGFUHZQOBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O2.Na/c23-20(24)17(13-21-11-9-15-5-1-3-7-18(15)21)14-22-12-10-16-6-2-4-8-19(16)22;/h1-12,17H,13-14H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate?
sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate has a molecular weight of 340.36 g/mol, XLogP of -0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate is sourced from PubChem (CID 100988913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).