[2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

C36H40N6O4S2 — CID 91333332

About [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

[2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 91333332) has the molecular formula C36H40N6O4S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
• PubChem CID: 91333332
• Molecular Formula: C36H40N6O4S2
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.26
• IUPAC Name: [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
• SMILES: Cc1cc(NC2CCC2)c2[nH]c(C3=NC(CC(=O)OC(=O)CC4CSC(c5cc6cc(C)cc(NC7CCOC7)c6[nH]5)=N4)CS3)cc2c1
• InChI: InChI=1S/C36H40N6O4S2/c1-19-8-21-12-29(41-33(21)27(10-19)37-23-4-3-5-23)35-39-25(17-47-35)14-31(43)46-32(44)15-26-18-48-36(40-26)30-13-22-9-20(2)11-28(34(22)42-30)38-24-6-7-45-16-24/h8-13,23-26,37-38,41-42H,3-7,14-18H2,1-2H3
• InChIKey: BCEHPKRZGLCPBC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?

The IUPAC name of [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 91333332) is [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?

The canonical SMILES for [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is Cc1cc(NC2CCC2)c2[nH]c(C3=NC(CC(=O)OC(=O)CC4CSC(c5cc6cc(C)cc(NC7CCOC7)c6[nH]5)=N4)CS3)cc2c1.

What is the InChIKey of [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?

The InChIKey is BCEHPKRZGLCPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4S2/c1-19-8-21-12-29(41-33(21)27(10-19)37-23-4-3-5-23)35-39-25(17-47-35)14-31(43)46-32(44)15-26-18-48-36(40-26)30-13-22-9-20(2)11-28(34(22)42-30)38-24-6-7-45-16-24/h8-13,23-26,37-38,41-42H,3-7,14-18H2,1-2H3.

What are the key properties of [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?

[2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 684.89 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 91333332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).