3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one

C72H94N10O5S3 — CID 159484248

About 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 159484248) has the molecular formula C72H94N10O5S3 and a molecular weight of 1275.81 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
• PubChem CID: 159484248
• Molecular Formula: C72H94N10O5S3
• Molecular Weight: 1275.81 g/mol
• Exact Mass: 1274.66
• IUPAC Name: 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
• SMILES: CCCCC(CC(=O)c1cnc(CCN2CCOCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H33N3O2S.C24H32N4OS.C23H29N3O2S/c1-2-3-6-19(15-20-17-26-22-8-5-4-7-21(20)22)16-23(29)24-18-27-25(31-24)9-10-28-11-13-30-14-12-28;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;1-2-3-6-17(13-18-15-24-20-8-5-4-7-19(18)20)14-21(27)22-16-25-23(29-22)26-9-11-28-12-10-26/h4-5,7-8,17-19,26H,2-3,6,9-16H2,1H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;4-5,7-8,15-17,24H,2-3,6,9-14H2,1H3
• InChIKey: LXJPYVUMZHMZIX-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 168.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.81
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?

The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one (CID 159484248) is 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one.

What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?

The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one is CCCCC(CC(=O)c1cnc(CCN2CCOCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?

The InChIKey is LXJPYVUMZHMZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S.C24H32N4OS.C23H29N3O2S/c1-2-3-6-19(15-20-17-26-22-8-5-4-7-21(20)22)16-23(29)24-18-27-25(31-24)9-10-28-11-13-30-14-12-28;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;1-2-3-6-17(13-18-15-24-20-8-5-4-7-19(18)20)14-21(27)22-16-25-23(29-22)26-9-11-28-12-10-26/h4-5,7-8,17-19,26H,2-3,6,9-16H2,1H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;4-5,7-8,15-17,24H,2-3,6,9-14H2,1H3.

What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 1275.81 g/mol, XLogP of 15.20, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 159484248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).