1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22N4O3S — CID 10366895

IUPAC1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(C(=O)CCCc2c[nH]c3ccccc23)C(=S)N1/N=C/C=C/c1ccccc1
InChIInChI=1S/C25H22N4O3S/c30-22(14-6-11-19-17-26-21-13-5-4-12-20(19)21)28-23(31)16-24(32)29(25(28)33)27-15-7-10-18-8-2-1-3-9-18/h1-5,7-10,12-13,15,17,26H,6,11,14,16H2/b10-7+,27-15+
InChIKeyDSLAUZKSDUGVFX-FJOXFRJOSA-N
MW458.54 g/mol
LogP4.06
Rot. Bonds7

About 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 10366895) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID10366895
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(C(=O)CCCc2c[nH]c3ccccc23)C(=S)N1/N=C/C=C/c1ccccc1
InChIInChI=1S/C25H22N4O3S/c30-22(14-6-11-19-17-26-21-13-5-4-12-20(19)21)28-23(31)16-24(32)29(25(28)33)27-15-7-10-18-8-2-1-3-9-18/h1-5,7-10,12-13,15,17,26H,6,11,14,16H2/b10-7+,27-15+
InChIKeyDSLAUZKSDUGVFX-FJOXFRJOSA-N
XLogP4.06
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
(5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 165098106
4-(1H-indol-3-yl)butanamide
CID 588715
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-3-(1H-indol-3-yl)propanamide
CID 2862401
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
4-(1H-indol-3-yl)-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 16582538
1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 10366895) is 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(C(=O)CCCc2c[nH]c3ccccc23)C(=S)N1/N=C/C=C/c1ccccc1.
What is the InChIKey of 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DSLAUZKSDUGVFX-FJOXFRJOSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-22(14-6-11-19-17-26-21-13-5-4-12-20(19)21)28-23(31)16-24(32)29(25(28)33)27-15-7-10-18-8-2-1-3-9-18/h1-5,7-10,12-13,15,17,26H,6,11,14,16H2/b10-7+,27-15+.
What are the key properties of 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-yl)butanoyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 10366895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).