5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione

C15H18N2O3 — CID 10731037

IUPAC5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione
SMILESCC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C15H18N2O3/c1-8(2)13-9(7-18)12-14(16(13)3)11(19)6-10(15(12)20)17-4-5-17/h6,8,18H,4-5,7H2,1-3H3
InChIKeySWIDZGJLURRGRG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.22
Rot. Bonds3

About 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione

5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione (PubChem CID 10731037) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione
PubChem CID10731037
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione
SMILESCC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C15H18N2O3/c1-8(2)13-9(7-18)12-14(16(13)3)11(19)6-10(15(12)20)17-4-5-17/h6,8,18H,4-5,7H2,1-3H3
InChIKeySWIDZGJLURRGRG-UHFFFAOYSA-N
XLogP1.22
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione (CID 10731037) is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione is CC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione?
The InChIKey is SWIDZGJLURRGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-8(2)13-9(7-18)12-14(16(13)3)11(19)6-10(15(12)20)17-4-5-17/h6,8,18H,4-5,7H2,1-3H3.
What are the key properties of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione?
5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione has a molecular weight of 274.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione is sourced from PubChem (CID 10731037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).