[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate

C17H21N3O4 — CID 10735253

IUPAC[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
SMILESCC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O
InChIInChI=1S/C17H21N3O4/c1-8(2)14-10(7-24-17(18)23)13-15(19(14)4)12(21)5-11(16(13)22)20-6-9(20)3/h5,8-9H,6-7H2,1-4H3,(H2,18,23)
InChIKeyPOHBIKLYGNZTAC-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.71
Rot. Bonds4

About [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate

[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate (PubChem CID 10735253) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
PubChem CID10735253
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
SMILESCC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O
InChIInChI=1S/C17H21N3O4/c1-8(2)14-10(7-24-17(18)23)13-15(19(14)4)12(21)5-11(16(13)22)20-6-9(20)3/h5,8-9H,6-7H2,1-4H3,(H2,18,23)
InChIKeyPOHBIKLYGNZTAC-UHFFFAOYSA-N
XLogP1.71
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.71
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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Related Compounds

Apaziquone
CID 5813717
(11-Methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo(7.4.0.0^(2,7).0^(4,6))trideca-1(9),7,11-trien-8-yl)methyl carbamate
CID 27590
[5-(Aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
CID 10802335
(11-Methoxy-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
CID 9972133
(11-Methoxy-5,5-dimethyl-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
CID 9973887
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
CID 44350062
3-(Hydroxymethyl)-1,2-dimethyl-5-(2-methylaziridin-1-yl)indole-4,7-dione
CID 9816645
5-(Aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione
CID 10198773
(5-Methoxy-1-methyl-4,7-dioxo-2-propan-2-ylindol-3-yl)methyl carbamate
CID 10518718
[2-Cyclopropyl-1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
CID 10640077
[5-(Aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
CID 10663137
Methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
CID 10685606

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate?
The IUPAC name of [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate (CID 10735253) is [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate.
What is the SMILES notation for [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate?
The canonical SMILES for [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate is CC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O.
What is the InChIKey of [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate?
The InChIKey is POHBIKLYGNZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-8(2)14-10(7-24-17(18)23)13-15(19(14)4)12(21)5-11(16(13)22)20-6-9(20)3/h5,8-9H,6-7H2,1-4H3,(H2,18,23).
What are the key properties of [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate?
[1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate has a molecular weight of 331.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate is sourced from PubChem (CID 10735253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).