[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate

C16H17N3O4 — CID 11723210

IUPAC[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
SMILESCC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O
InChIInChI=1S/C16H17N3O4/c1-8-6-19(8)11-5-12(20)14-13(15(11)21)9(7-23-16(17)22)10-3-2-4-18(10)14/h5,8H,2-4,6-7H2,1H3,(H2,17,22)
InChIKeyNDFNXXSIQYWLNF-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.00
Rot. Bonds3

About [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate

[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (PubChem CID 11723210) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate.

Molecular Properties

Compound Name[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
PubChem CID11723210
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
SMILESCC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O
InChIInChI=1S/C16H17N3O4/c1-8-6-19(8)11-5-12(20)14-13(15(11)21)9(7-23-16(17)22)10-3-2-4-18(10)14/h5,8H,2-4,6-7H2,1H3,(H2,17,22)
InChIKeyNDFNXXSIQYWLNF-UHFFFAOYSA-N
XLogP1.00
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The IUPAC name of [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (CID 11723210) is [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate.
What is the SMILES notation for [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The canonical SMILES for [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate is CC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O.
What is the InChIKey of [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The InChIKey is NDFNXXSIQYWLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8-6-19(8)11-5-12(20)14-13(15(11)21)9(7-23-16(17)22)10-3-2-4-18(10)14/h5,8H,2-4,6-7H2,1H3,(H2,17,22).
What are the key properties of [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate has a molecular weight of 315.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate is sourced from PubChem (CID 11723210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).