tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C34H36ClN3O6S — CID 86628242

IUPACtert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
InChIInChI=1S/C34H36ClN3O6S/c1-21-26(35)9-8-10-30(21)45(41,42)44-29-14-12-24(31-25(29)19-36-32(31)39)28-18-23-17-22(20-37-15-6-5-7-16-37)11-13-27(23)38(28)33(40)43-34(2,3)4/h8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H,36,39)
InChIKeyYMUKCXGNABUUBK-UHFFFAOYSA-N
MW650.20 g/mol
LogP7.05
Rot. Bonds6

About tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 86628242) has the molecular formula C34H36ClN3O6S and a molecular weight of 650.20 g/mol. Its IUPAC name is tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID86628242
Molecular FormulaC34H36ClN3O6S
Molecular Weight650.20 g/mol
Exact Mass649.20
IUPAC Nametert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
InChIInChI=1S/C34H36ClN3O6S/c1-21-26(35)9-8-10-30(21)45(41,42)44-29-14-12-24(31-25(29)19-36-32(31)39)28-18-23-17-22(20-37-15-6-5-7-16-37)11-13-27(23)38(28)33(40)43-34(2,3)4/h8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H,36,39)
InChIKeyYMUKCXGNABUUBK-UHFFFAOYSA-N
XLogP7.05
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.20
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 86628242) is tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is Cc1c(Cl)cccc1S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O.
What is the InChIKey of tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is YMUKCXGNABUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O6S/c1-21-26(35)9-8-10-30(21)45(41,42)44-29-14-12-24(31-25(29)19-36-32(31)39)28-18-23-17-22(20-37-15-6-5-7-16-37)11-13-27(23)38(28)33(40)43-34(2,3)4/h8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 650.20 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 86628242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).