1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one

C13H20N4O2 — CID 174379879

IUPAC1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one
SMILESCNc1cccc2c1C(NC)(NC)C(=O)N2CCO
InChIInChI=1S/C13H20N4O2/c1-14-9-5-4-6-10-11(9)13(15-2,16-3)12(19)17(10)7-8-18/h4-6,14-16,18H,7-8H2,1-3H3
InChIKeyYFYSEYNFIRNVTR-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.34
Rot. Bonds5

About 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one

1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one (PubChem CID 174379879) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one
PubChem CID174379879
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one
SMILESCNc1cccc2c1C(NC)(NC)C(=O)N2CCO
InChIInChI=1S/C13H20N4O2/c1-14-9-5-4-6-10-11(9)13(15-2,16-3)12(19)17(10)7-8-18/h4-6,14-16,18H,7-8H2,1-3H3
InChIKeyYFYSEYNFIRNVTR-UHFFFAOYSA-N
XLogP-0.34
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one (CID 174379879) is 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one is CNc1cccc2c1C(NC)(NC)C(=O)N2CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one?
The InChIKey is YFYSEYNFIRNVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-14-9-5-4-6-10-11(9)13(15-2,16-3)12(19)17(10)7-8-18/h4-6,14-16,18H,7-8H2,1-3H3.
What are the key properties of 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one?
1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one has a molecular weight of 264.33 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,3,4-tris(methylamino)indol-2-one is sourced from PubChem (CID 174379879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).