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

C17H18N2O7 — CID 23276745

IUPAC[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
SMILESCOC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(C)=O)C1=O
InChIInChI=1S/C17H18N2O7/c1-7-14(21)13-11(15(22)16(7)24-3)9(6-25-17(18)23)12-10(26-8(2)20)4-5-19(12)13/h10H,4-6H2,1-3H3,(H2,18,23)
InChIKeyQRKBKBLHRKMPBX-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.39
Rot. Bonds4

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

[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate (PubChem CID 23276745) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate.

Molecular Properties

Compound Name[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
PubChem CID23276745
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
SMILESCOC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(C)=O)C1=O
InChIInChI=1S/C17H18N2O7/c1-7-14(21)13-11(15(22)16(7)24-3)9(6-25-17(18)23)12-10(26-8(2)20)4-5-19(12)13/h10H,4-6H2,1-3H3,(H2,18,23)
InChIKeyQRKBKBLHRKMPBX-UHFFFAOYSA-N
XLogP1.39
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The IUPAC name of [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate (CID 23276745) is [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate.
What is the SMILES notation for [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The canonical SMILES for [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate is COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(C)=O)C1=O.
What is the InChIKey of [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The InChIKey is QRKBKBLHRKMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-7-14(21)13-11(15(22)16(7)24-3)9(6-25-17(18)23)12-10(26-8(2)20)4-5-19(12)13/h10H,4-6H2,1-3H3,(H2,18,23).
What are the key properties of [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
[4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate has a molecular weight of 362.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoyloxymethyl)-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate is sourced from PubChem (CID 23276745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).