[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate

C16H17N3O4 — CID 10663137

IUPAC[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCn1c2c(c(COC(N)=O)c1C1CC1)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C16H17N3O4/c1-18-13(8-2-3-8)9(7-23-16(17)22)12-14(18)11(20)6-10(15(12)21)19-4-5-19/h6,8H,2-5,7H2,1H3,(H2,17,22)
InChIKeyNOZVAPIQJSYFRQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.08
Rot. Bonds4

About [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate

[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate (PubChem CID 10663137) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
PubChem CID10663137
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCn1c2c(c(COC(N)=O)c1C1CC1)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C16H17N3O4/c1-18-13(8-2-3-8)9(7-23-16(17)22)12-14(18)11(20)6-10(15(12)21)19-4-5-19/h6,8H,2-5,7H2,1H3,(H2,17,22)
InChIKeyNOZVAPIQJSYFRQ-UHFFFAOYSA-N
XLogP1.08
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.08
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
[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
Methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
CID 10685606
5-(Aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione
CID 10731037
[1-Methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
CID 10735253

Frequently Asked Questions

What is the IUPAC name of [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The IUPAC name of [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate (CID 10663137) is [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate.
What is the SMILES notation for [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The canonical SMILES for [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate is Cn1c2c(c(COC(N)=O)c1C1CC1)C(=O)C(N1CC1)=CC2=O.
What is the InChIKey of [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The InChIKey is NOZVAPIQJSYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-13(8-2-3-8)9(7-23-16(17)22)12-14(18)11(20)6-10(15(12)21)19-4-5-19/h6,8H,2-5,7H2,1H3,(H2,17,22).
What are the key properties of [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
[5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate has a molecular weight of 315.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate is sourced from PubChem (CID 10663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).