tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one

C70H107N9O12S2 — CID 159842842

About tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one

tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 159842842) has the molecular formula C70H107N9O12S2 and a molecular weight of 1330.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• PubChem CID: 159842842
• Molecular Formula: C70H107N9O12S2
• Molecular Weight: 1330.81 g/mol
• Exact Mass: 1329.75
• IUPAC Name: tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• SMILES: CCCCC(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC2)s1.CCCOCCOCCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H51N5O6S.C23H30N4OS.C13H26O5/c1-5-6-9-27(22-26-23-35-29-11-8-7-10-28(26)29)37-32(41)30-24-36-33(46-30)39-14-12-38(13-15-39)16-17-42-18-19-43-20-21-44-25-31(40)45-34(2,3)4;1-2-3-6-17(13-18-15-25-20-8-5-4-7-19(18)20)14-21(28)22-16-26-23(29-22)27-11-9-24-10-12-27;1-5-6-15-7-8-16-9-10-17-11-12(14)18-13(2,3)4/h7-8,10-11,23-24,27,35H,5-6,9,12-22,25H2,1-4H3,(H,37,41);4-5,7-8,15-17,24-25H,2-3,6,9-14H2,1H3;5-11H2,1-4H3
• InChIKey: NOXBUNBDWJQYTF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 233.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.81
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The IUPAC name of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one (CID 159842842) is tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC2)s1.CCCOCCOCCOCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The InChIKey is NOXBUNBDWJQYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O6S.C23H30N4OS.C13H26O5/c1-5-6-9-27(22-26-23-35-29-11-8-7-10-28(26)29)37-32(41)30-24-36-33(46-30)39-14-12-38(13-15-39)16-17-42-18-19-43-20-21-44-25-31(40)45-34(2,3)4;1-2-3-6-17(13-18-15-25-20-8-5-4-7-19(18)20)14-21(28)22-16-26-23(29-22)27-11-9-24-10-12-27;1-5-6-15-7-8-16-9-10-17-11-12(14)18-13(2,3)4/h7-8,10-11,23-24,27,35H,5-6,9,12-22,25H2,1-4H3,(H,37,41);4-5,7-8,15-17,24-25H,2-3,6,9-14H2,1H3;5-11H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 1330.81 g/mol, XLogP of 11.11, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 159842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).