1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol

C14H22NO2+ — CID 10776138

IUPAC1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol
SMILESCCC[N+]1(CCC)CCc2cc(O)c(O)cc21
InChIInChI=1S/C14H21NO2/c1-3-6-15(7-4-2)8-5-11-9-13(16)14(17)10-12(11)15/h9-10H,3-8H2,1-2H3,(H-,16,17)/p+1
InChIKeyTXVOVJSCUBMVRV-UHFFFAOYSA-O
MW236.33 g/mol
LogP2.78
Rot. Bonds4

About 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol

1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol (PubChem CID 10776138) has the molecular formula C14H22NO2+ and a molecular weight of 236.33 g/mol. Its IUPAC name is 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol.

Molecular Properties

Compound Name1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol
PubChem CID10776138
Molecular FormulaC14H22NO2+
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Name1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol
SMILESCCC[N+]1(CCC)CCc2cc(O)c(O)cc21
InChIInChI=1S/C14H21NO2/c1-3-6-15(7-4-2)8-5-11-9-13(16)14(17)10-12(11)15/h9-10H,3-8H2,1-2H3,(H-,16,17)/p+1
InChIKeyTXVOVJSCUBMVRV-UHFFFAOYSA-O
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol?
The IUPAC name of 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol (CID 10776138) is 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol.
What is the SMILES notation for 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol?
The canonical SMILES for 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol is CCC[N+]1(CCC)CCc2cc(O)c(O)cc21.
What is the InChIKey of 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol?
The InChIKey is TXVOVJSCUBMVRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO2/c1-3-6-15(7-4-2)8-5-11-9-13(16)14(17)10-12(11)15/h9-10H,3-8H2,1-2H3,(H-,16,17)/p+1.
What are the key properties of 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol?
1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol has a molecular weight of 236.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol is sourced from PubChem (CID 10776138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).