3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione

C16H18N2O2 — CID 59298507

IUPAC3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione
SMILESCC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C16H18N2O2/c1-9(2)7-10-3-4-11-5-6-18(12(11)8-10)14-13(17)15(19)16(14)20/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyYAXJQZWIFUVCSQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.76
Rot. Bonds3

About 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 59298507) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID59298507
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione
SMILESCC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C16H18N2O2/c1-9(2)7-10-3-4-11-5-6-18(12(11)8-10)14-13(17)15(19)16(14)20/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyYAXJQZWIFUVCSQ-UHFFFAOYSA-N
XLogP1.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione (CID 59298507) is 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione is CC(C)Cc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CC2.
What is the InChIKey of 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is YAXJQZWIFUVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-9(2)7-10-3-4-11-5-6-18(12(11)8-10)14-13(17)15(19)16(14)20/h3-4,8-9H,5-7,17H2,1-2H3.
What are the key properties of 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 270.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6-(2-methylpropyl)-2,3-dihydroindol-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).