tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate

C59H72Cl2N8O13S2 — CID 174551748

About tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 174551748) has the molecular formula C59H72Cl2N8O13S2 and a molecular weight of 1236.31 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 174551748
• Molecular Formula: C59H72Cl2N8O13S2
• Molecular Weight: 1236.31 g/mol
• Exact Mass: 1234.40
• IUPAC Name: tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2cc(OS(C)(=O)=O)c(Cl)c3c2C(C(=O)C2NCc4c(Cl)c(OS(C)(=O)=O)cc(-c5cc6cc(CN7CCN(CCO)CC7)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(CN3CCN(CCO)CC3)ccc21
• InChI: InChI=1S/C59H72Cl2N8O13S2/c1-58(2,3)79-56(73)68-43-11-9-35(33-66-17-13-64(14-18-66)21-23-70)25-37(43)27-45(68)39-29-47(81-83(7,75)76)51(60)41-31-62-53(49(39)41)55(72)54-50-40(30-48(82-84(8,77)78)52(61)42(50)32-63-54)46-28-38-26-36(34-67-19-15-65(16-20-67)22-24-71)10-12-44(38)69(46)57(74)80-59(4,5)6/h9-12,25-30,53-54,62-63,70-71H,13-24,31-34H2,1-8H3
• InChIKey: LYLOPFHSISCAED-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 243.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.31
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (CID 174551748) is tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(OS(C)(=O)=O)c(Cl)c3c2C(C(=O)C2NCc4c(Cl)c(OS(C)(=O)=O)cc(-c5cc6cc(CN7CCN(CCO)CC7)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(CN3CCN(CCO)CC3)ccc21.

What is the InChIKey of tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is LYLOPFHSISCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72Cl2N8O13S2/c1-58(2,3)79-56(73)68-43-11-9-35(33-66-17-13-64(14-18-66)21-23-70)25-37(43)27-45(68)39-29-47(81-83(7,75)76)51(60)41-31-62-53(49(39)41)55(72)54-50-40(30-48(82-84(8,77)78)52(61)42(50)32-63-54)46-28-38-26-36(34-67-19-15-65(16-20-67)22-24-71)10-12-44(38)69(46)57(74)80-59(4,5)6/h9-12,25-30,53-54,62-63,70-71H,13-24,31-34H2,1-8H3.

What are the key properties of tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 1236.31 g/mol, XLogP of 7.26, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-chloro-3-[4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-methylsulfonyloxy-2,3-dihydro-1H-isoindole-1-carbonyl]-6-methylsulfonyloxy-2,3-dihydro-1H-isoindol-4-yl]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 174551748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).