(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate

C15H16N2O4 — CID 10039736

IUPAC(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate
SMILESCC(=O)OC1CCn2c3c(c(C)c21)C(=O)C(N)=C(C)C3=O
InChIInChI=1S/C15H16N2O4/c1-6-10-13(14(19)7(2)11(16)15(10)20)17-5-4-9(12(6)17)21-8(3)18/h9H,4-5,16H2,1-3H3
InChIKeyUPRLPMYAESJSLE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.42
Rot. Bonds1

About (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate

(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate (PubChem CID 10039736) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate.

Molecular Properties

Compound Name(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate
PubChem CID10039736
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate
SMILESCC(=O)OC1CCn2c3c(c(C)c21)C(=O)C(N)=C(C)C3=O
InChIInChI=1S/C15H16N2O4/c1-6-10-13(14(19)7(2)11(16)15(10)20)17-5-4-9(12(6)17)21-8(3)18/h9H,4-5,16H2,1-3H3
InChIKeyUPRLPMYAESJSLE-UHFFFAOYSA-N
XLogP1.42
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate?
The IUPAC name of (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate (CID 10039736) is (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate.
What is the SMILES notation for (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate?
The canonical SMILES for (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate is CC(=O)OC1CCn2c3c(c(C)c21)C(=O)C(N)=C(C)C3=O.
What is the InChIKey of (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate?
The InChIKey is UPRLPMYAESJSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-6-10-13(14(19)7(2)11(16)15(10)20)17-5-4-9(12(6)17)21-8(3)18/h9H,4-5,16H2,1-3H3.
What are the key properties of (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate?
(6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate has a molecular weight of 288.30 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4,7-dimethyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl) acetate is sourced from PubChem (CID 10039736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).