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

C15H15N3O4 — CID 10424929

IUPAC[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
SMILESNC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C15H15N3O4/c16-15(21)22-7-8-9-2-1-3-18(9)13-11(19)6-10(17-4-5-17)14(20)12(8)13/h6H,1-5,7H2,(H2,16,21)
InChIKeyCNUWAUMWAZNFRJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.61
Rot. Bonds3

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

[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (PubChem CID 10424929) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate.

Molecular Properties

Compound Name[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
PubChem CID10424929
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
SMILESNC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C15H15N3O4/c16-15(21)22-7-8-9-2-1-3-18(9)13-11(19)6-10(17-4-5-17)14(20)12(8)13/h6H,1-5,7H2,(H2,16,21)
InChIKeyCNUWAUMWAZNFRJ-UHFFFAOYSA-N
XLogP0.61
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.61
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-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The IUPAC name of [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (CID 10424929) is [6-(aziridin-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-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The canonical SMILES for [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate is NC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The InChIKey is CNUWAUMWAZNFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c16-15(21)22-7-8-9-2-1-3-18(9)13-11(19)6-10(17-4-5-17)14(20)12(8)13/h6H,1-5,7H2,(H2,16,21).
What are the key properties of [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate has a molecular weight of 301.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate is sourced from PubChem (CID 10424929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).