3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione

C13H14N2O2 — CID 13497834

IUPAC3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione
SMILESC=CCNC1=C(C)C(=O)c2[nH]cc(C)c2C1=O
InChIInChI=1S/C13H14N2O2/c1-4-5-14-10-8(3)12(16)11-9(13(10)17)7(2)6-15-11/h4,6,14-15H,1,5H2,2-3H3
InChIKeyBBOKQEPFGUPFDS-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.75
Rot. Bonds3

About 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione

3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione (PubChem CID 13497834) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione.

Molecular Properties

Compound Name3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione
PubChem CID13497834
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione
SMILESC=CCNC1=C(C)C(=O)c2[nH]cc(C)c2C1=O
InChIInChI=1S/C13H14N2O2/c1-4-5-14-10-8(3)12(16)11-9(13(10)17)7(2)6-15-11/h4,6,14-15H,1,5H2,2-3H3
InChIKeyBBOKQEPFGUPFDS-UHFFFAOYSA-N
XLogP1.75
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione?
The IUPAC name of 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione (CID 13497834) is 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione.
What is the SMILES notation for 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione?
The canonical SMILES for 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione is C=CCNC1=C(C)C(=O)c2[nH]cc(C)c2C1=O.
What is the InChIKey of 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione?
The InChIKey is BBOKQEPFGUPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-5-14-10-8(3)12(16)11-9(13(10)17)7(2)6-15-11/h4,6,14-15H,1,5H2,2-3H3.
What are the key properties of 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione?
3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione has a molecular weight of 230.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-(prop-2-enylamino)-1H-indole-4,7-dione is sourced from PubChem (CID 13497834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).