1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea

C27H26N4O3S — CID 10005646

IUPAC1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea
SMILESCC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(=O)NNC(=S)Nc3ccccc3)cc12
InChIInChI=1S/C27H26N4O3S/c1-17-9-11-21(12-10-17)31-18(2)26(19(3)32)23-15-22(13-14-24(23)31)34-16-25(33)29-30-27(35)28-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,33)(H2,28,30,35)
InChIKeyAIYUGGVPLAQWEB-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.85
Rot. Bonds6

About 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea

1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea (PubChem CID 10005646) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea
PubChem CID10005646
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea
SMILESCC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(=O)NNC(=S)Nc3ccccc3)cc12
InChIInChI=1S/C27H26N4O3S/c1-17-9-11-21(12-10-17)31-18(2)26(19(3)32)23-15-22(13-14-24(23)31)34-16-25(33)29-30-27(35)28-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,33)(H2,28,30,35)
InChIKeyAIYUGGVPLAQWEB-UHFFFAOYSA-N
XLogP4.85
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10432787
1-[5-[(5-anilino-1,3,4-oxadiazol-2-yl)methoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 10026869
2-[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10321292
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
1-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-methyl-1-phenylindol-3-yl]ethanone
CID 645048

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea (CID 10005646) is 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea is CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(=O)NNC(=S)Nc3ccccc3)cc12.
What is the InChIKey of 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea?
The InChIKey is AIYUGGVPLAQWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-9-11-21(12-10-17)31-18(2)26(19(3)32)23-15-22(13-14-24(23)31)34-16-25(33)29-30-27(35)28-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,33)(H2,28,30,35).
What are the key properties of 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea?
1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea has a molecular weight of 486.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 10005646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).