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

C55H64Cl2N8O9S2 — CID 174551717

IUPACtert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(C(=O)C2NCc4c(Cl)ccc(-c5cc6cc(CN7CCN(S(C)(=O)=O)CC7)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(CN3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C55H64Cl2N8O9S2/c1-54(2,3)73-52(67)64-43-15-9-33(31-60-17-21-62(22-18-60)75(7,69)70)25-35(43)27-45(64)37-11-13-41(56)39-29-58-49(47(37)39)51(66)50-48-38(12-14-42(57)40(48)30-59-50)46-28-36-26-34(32-61-19-23-63(24-20-61)76(8,71)72)10-16-44(36)65(46)53(68)74-55(4,5)6/h9-16,25-28,49-50,58-59H,17-24,29-32H2,1-8H3
InChIKeyPQBOURGJYHOTQE-UHFFFAOYSA-N
MW1116.20 g/mol
LogP8.52
Rot. Bonds10

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

tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate (PubChem CID 174551717) has the molecular formula C55H64Cl2N8O9S2 and a molecular weight of 1116.20 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate
PubChem CID174551717
Molecular FormulaC55H64Cl2N8O9S2
Molecular Weight1116.20 g/mol
Exact Mass1114.36
IUPAC Nametert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(C(=O)C2NCc4c(Cl)ccc(-c5cc6cc(CN7CCN(S(C)(=O)=O)CC7)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(CN3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C55H64Cl2N8O9S2/c1-54(2,3)73-52(67)64-43-15-9-33(31-60-17-21-62(22-18-60)75(7,69)70)25-35(43)27-45(64)37-11-13-41(56)39-29-58-49(47(37)39)51(66)50-48-38(12-14-42(57)40(48)30-59-50)46-28-36-26-34(32-61-19-23-63(24-20-61)76(8,71)72)10-16-44(36)65(46)53(68)74-55(4,5)6/h9-16,25-28,49-50,58-59H,17-24,29-32H2,1-8H3
InChIKeyPQBOURGJYHOTQE-UHFFFAOYSA-N
XLogP8.52
TPSA184.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.20
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate (CID 174551717) is tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(C(=O)C2NCc4c(Cl)ccc(-c5cc6cc(CN7CCN(S(C)(=O)=O)CC7)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(CN3CCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is PQBOURGJYHOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64Cl2N8O9S2/c1-54(2,3)73-52(67)64-43-15-9-33(31-60-17-21-62(22-18-60)75(7,69)70)25-35(43)27-45(64)37-11-13-41(56)39-29-58-49(47(37)39)51(66)50-48-38(12-14-42(57)40(48)30-59-50)46-28-36-26-34(32-61-19-23-63(24-20-61)76(8,71)72)10-16-44(36)65(46)53(68)74-55(4,5)6/h9-16,25-28,49-50,58-59H,17-24,29-32H2,1-8H3.
What are the key properties of tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 1116.20 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 174551717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).