5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H24N4O3S — CID 176898917

IUPAC5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(N(C)C)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-19(14-20-22(29)25-24(32)26-23(20)30)18-6-4-5-7-21(18)28(15)12-13-31-17-10-8-16(9-11-17)27(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26,29,30,32)
InChIKeyQPCVHCMETARMOK-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.01
Rot. Bonds6

About 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 176898917) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID176898917
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(N(C)C)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-19(14-20-22(29)25-24(32)26-23(20)30)18-6-4-5-7-21(18)28(15)12-13-31-17-10-8-16(9-11-17)27(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26,29,30,32)
InChIKeyQPCVHCMETARMOK-UHFFFAOYSA-N
XLogP3.01
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 176898917) is 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(N(C)C)cc1.
What is the InChIKey of 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QPCVHCMETARMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-19(14-20-22(29)25-24(32)26-23(20)30)18-6-4-5-7-21(18)28(15)12-13-31-17-10-8-16(9-11-17)27(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26,29,30,32).
What are the key properties of 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 448.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 176898917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).