tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C33H40N4O3S — CID 121438229

About tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438229) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438229
• Molecular Formula: C33H40N4O3S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.28
• IUPAC Name: tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• SMILES: Cc1cnc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2N2CCCCC2)s1
• InChI: InChI=1S/C33H40N4O3S/c1-22-20-35-32(41-22)31(25-10-6-7-11-28(25)37-16-8-5-9-17-37)36-29(38)19-23-12-14-27-26(18-23)24(21-34-27)13-15-30(39)40-33(2,3)4/h6-7,10-12,14,18,20-21,31,34H,5,8-9,13,15-17,19H2,1-4H3,(H,36,38)
• InChIKey: DGQARIGHFILUKF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438229) is tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is Cc1cnc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2N2CCCCC2)s1.

What is the InChIKey of tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is DGQARIGHFILUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-22-20-35-32(41-22)31(25-10-6-7-11-28(25)37-16-8-5-9-17-37)36-29(38)19-23-12-14-27-26(18-23)24(21-34-27)13-15-30(39)40-33(2,3)4/h6-7,10-12,14,18,20-21,31,34H,5,8-9,13,15-17,19H2,1-4H3,(H,36,38).

What are the key properties of tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 572.78 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).