5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione

C18H22N2O3 — CID 10852760

IUPAC5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1c2c(c(CO)c1C1CCCCC1)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C18H22N2O3/c1-19-16(11-5-3-2-4-6-11)12(10-21)15-17(19)14(22)9-13(18(15)23)20-7-8-20/h9,11,21H,2-8,10H2,1H3
InChIKeyRZQRGCBPMGTEDF-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.14
Rot. Bonds3

About 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione

5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione (PubChem CID 10852760) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione
PubChem CID10852760
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1c2c(c(CO)c1C1CCCCC1)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C18H22N2O3/c1-19-16(11-5-3-2-4-6-11)12(10-21)15-17(19)14(22)9-13(18(15)23)20-7-8-20/h9,11,21H,2-8,10H2,1H3
InChIKeyRZQRGCBPMGTEDF-UHFFFAOYSA-N
XLogP2.14
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.14
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)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione (CID 10852760) is 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione is Cn1c2c(c(CO)c1C1CCCCC1)C(=O)C(N1CC1)=CC2=O.
What is the InChIKey of 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione?
The InChIKey is RZQRGCBPMGTEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-19-16(11-5-3-2-4-6-11)12(10-21)15-17(19)14(22)9-13(18(15)23)20-7-8-20/h9,11,21H,2-8,10H2,1H3.
What are the key properties of 5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione?
5-(aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione has a molecular weight of 314.39 g/mol, XLogP of 2.14, 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)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione is sourced from PubChem (CID 10852760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).