1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea

C123H163Cl8N13O26S4 — CID 167687733

About 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea

1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea (PubChem CID 167687733) has the molecular formula C123H163Cl8N13O26S4 and a molecular weight of 2651.61 g/mol. Its IUPAC name is 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea.

Molecular Properties

• Compound Name: 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea
• PubChem CID: 167687733
• Molecular Formula: C123H163Cl8N13O26S4
• Molecular Weight: 2651.61 g/mol
• Exact Mass: 2645.82
• IUPAC Name: 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea
• SMILES: CC(=O)N1CCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(Cl)c5C[C@@H]4N4CCN(C(C)=O)CC4)cc3)cc2)CC1.O=C(CCCCCNC(=O)NCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1)CCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)cc1
• InChI: InChI=1S/C63H83Cl4N7O14S2.C60H80Cl4N6O12S2/c1-44(75)71-21-25-73(26-22-71)59-42-53-55(38-46(64)40-57(53)66)61(59)87-49-10-14-51(15-11-49)89(79,80)37-7-30-84-34-35-85-31-19-69-63(78)68-18-5-3-4-8-48(77)9-6-29-83-33-36-86-32-20-70-90(81,82)52-16-12-50(13-17-52)88-62-56-39-47(65)41-58(67)54(56)43-60(62)74-27-23-72(24-28-74)45(2)76;61-43-37-52-50(54(63)39-43)41-56(69-24-5-2-6-25-69)58(52)82-47-13-17-49(18-14-47)84(75,76)68-23-31-80-35-32-77-28-7-10-45(71)9-3-1-4-19-66-60(72)67-22-30-79-34-33-78-29-8-36-83(73,74)48-15-11-46(12-16-48)81-59-53-38-44(62)40-55(64)51(53)42-57(59)70-26-20-65-21-27-70/h10-17,38-41,59-62,70H,3-9,18-37,42-43H2,1-2H3,(H2,68,69,78);11-18,37-40,56-59,65,68H,1-10,19-36,41-42H2,(H2,66,67,72)/t59-,60-,61-,62-;56-,57-,58-,59-/m00/s1
• InChIKey: WLUXYJCDORHTML-GSNMTXMVSA-N
• XLogP: 17.33
• TPSA: 453.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 70
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.61
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea?

The IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea (CID 167687733) is 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea.

What is the SMILES notation for 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea?

The canonical SMILES for 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea is CC(=O)N1CCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(Cl)c5C[C@@H]4N4CCN(C(C)=O)CC4)cc3)cc2)CC1.O=C(CCCCCNC(=O)NCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1)CCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)cc1.

What is the InChIKey of 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea?

The InChIKey is WLUXYJCDORHTML-GSNMTXMVSA-N. The full InChI is InChI=1S/C63H83Cl4N7O14S2.C60H80Cl4N6O12S2/c1-44(75)71-21-25-73(26-22-71)59-42-53-55(38-46(64)40-57(53)66)61(59)87-49-10-14-51(15-11-49)89(79,80)37-7-30-84-34-35-85-31-19-69-63(78)68-18-5-3-4-8-48(77)9-6-29-83-33-36-86-32-20-70-90(81,82)52-16-12-50(13-17-52)88-62-56-39-47(65)41-58(67)54(56)43-60(62)74-27-23-72(24-28-74)45(2)76;61-43-37-52-50(54(63)39-43)41-56(69-24-5-2-6-25-69)58(52)82-47-13-17-49(18-14-47)84(75,76)68-23-31-80-35-32-77-28-7-10-45(71)9-3-1-4-19-66-60(72)67-22-30-79-34-33-78-29-8-36-83(73,74)48-15-11-46(12-16-48)81-59-53-38-44(62)40-55(64)51(53)42-57(59)70-26-20-65-21-27-70/h10-17,38-41,59-62,70H,3-9,18-37,42-43H2,1-2H3,(H2,68,69,78);11-18,37-40,56-59,65,68H,1-10,19-36,41-42H2,(H2,66,67,72)/t59-,60-,61-,62-;56-,57-,58-,59-/m00/s1.

What are the key properties of 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea?

1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea has a molecular weight of 2651.61 g/mol, XLogP of 17.33, 70 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-[2-[[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-(4-acetylpiperazin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1-[2-[2-[3-[4-[[(1S,2S)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea is sourced from PubChem (CID 167687733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).