1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C24H23N3O3S — CID 45106630

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C24H23N3O3S/c1-2-27-19-7-4-3-6-17(19)18(23(27)22-8-5-13-31-22)15-25-24(28)26-16-9-10-20-21(14-16)30-12-11-29-20/h3-10,13-14H,2,11-12,15H2,1H3,(H2,25,26,28)
InChIKeyRFWFHWSYNKFMRT-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.48
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 45106630) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID45106630
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C24H23N3O3S/c1-2-27-19-7-4-3-6-17(19)18(23(27)22-8-5-13-31-22)15-25-24(28)26-16-9-10-20-21(14-16)30-12-11-29-20/h3-10,13-14H,2,11-12,15H2,1H3,(H2,25,26,28)
InChIKeyRFWFHWSYNKFMRT-UHFFFAOYSA-N
XLogP5.48
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 45106630) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is CCn1c(-c2cccs2)c(CNC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is RFWFHWSYNKFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-27-19-7-4-3-6-17(19)18(23(27)22-8-5-13-31-22)15-25-24(28)26-16-9-10-20-21(14-16)30-12-11-29-20/h3-10,13-14H,2,11-12,15H2,1H3,(H2,25,26,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 433.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 45106630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).