3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid

C13H20N2O3S — CID 89053468

IUPAC3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCC1CNc2ccccc21
InChIInChI=1S/C13H20N2O3S/c16-19(17,18)9-3-7-14-8-6-11-10-15-13-5-2-1-4-12(11)13/h1-2,4-5,11,14-15H,3,6-10H2,(H,16,17,18)
InChIKeyNXBWTJCMJFIKMV-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.45
Rot. Bonds7

About 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid

3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid (PubChem CID 89053468) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid
PubChem CID89053468
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCC1CNc2ccccc21
InChIInChI=1S/C13H20N2O3S/c16-19(17,18)9-3-7-14-8-6-11-10-15-13-5-2-1-4-12(11)13/h1-2,4-5,11,14-15H,3,6-10H2,(H,16,17,18)
InChIKeyNXBWTJCMJFIKMV-UHFFFAOYSA-N
XLogP1.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid (CID 89053468) is 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCCC1CNc2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid?
The InChIKey is NXBWTJCMJFIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c16-19(17,18)9-3-7-14-8-6-11-10-15-13-5-2-1-4-12(11)13/h1-2,4-5,11,14-15H,3,6-10H2,(H,16,17,18).
What are the key properties of 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid?
3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid has a molecular weight of 284.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 89053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).