5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione

C14H14N2O3 — CID 10083841

IUPAC5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione
SMILESCn1c(/C=C/CO)cc2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C14H14N2O3/c1-15-9(3-2-6-17)7-10-13(15)12(18)8-11(14(10)19)16-4-5-16/h2-3,7-8,17H,4-6H2,1H3/b3-2+
InChIKeyISUMFBZQNMVQAZ-NSCUHMNNSA-N
MW258.28 g/mol
LogP0.61
Rot. Bonds3

About 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione

5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione (PubChem CID 10083841) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione
PubChem CID10083841
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione
SMILESCn1c(/C=C/CO)cc2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C14H14N2O3/c1-15-9(3-2-6-17)7-10-13(15)12(18)8-11(14(10)19)16-4-5-16/h2-3,7-8,17H,4-6H2,1H3/b3-2+
InChIKeyISUMFBZQNMVQAZ-NSCUHMNNSA-N
XLogP0.61
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.61
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-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione (CID 10083841) is 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione is Cn1c(/C=C/CO)cc2c1C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione?
The InChIKey is ISUMFBZQNMVQAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-15-9(3-2-6-17)7-10-13(15)12(18)8-11(14(10)19)16-4-5-16/h2-3,7-8,17H,4-6H2,1H3/b3-2+.
What are the key properties of 5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione?
5-(aziridin-1-yl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione has a molecular weight of 258.28 g/mol, XLogP of 0.61, 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-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione is sourced from PubChem (CID 10083841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).