tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate

C28H32N2O4Se2 — CID 5328098

IUPACtert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate
SMILESCn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C28H32N2O4Se2/c1-27(2,3)33-25(31)21-17-13-9-11-15-19(17)29(7)23(21)35-36-24-22(26(32)34-28(4,5)6)18-14-10-12-16-20(18)30(24)8/h9-16H,1-8H3
InChIKeyPWTGGAFLPJCGFH-UHFFFAOYSA-N
MW618.49 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate

tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate (PubChem CID 5328098) has the molecular formula C28H32N2O4Se2 and a molecular weight of 618.49 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate
PubChem CID5328098
Molecular FormulaC28H32N2O4Se2
Molecular Weight618.49 g/mol
Exact Mass620.07
IUPAC Nametert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate
SMILESCn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C28H32N2O4Se2/c1-27(2,3)33-25(31)21-17-13-9-11-15-19(17)29(7)23(21)35-36-24-22(26(32)34-28(4,5)6)18-14-10-12-16-20(18)30(24)8/h9-16H,1-8H3
InChIKeyPWTGGAFLPJCGFH-UHFFFAOYSA-N
XLogP3.85
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate (CID 5328098) is tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate is Cn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate?
The InChIKey is PWTGGAFLPJCGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4Se2/c1-27(2,3)33-25(31)21-17-13-9-11-15-19(17)29(7)23(21)35-36-24-22(26(32)34-28(4,5)6)18-14-10-12-16-20(18)30(24)8/h9-16H,1-8H3.
What are the key properties of tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate?
tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate has a molecular weight of 618.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-[[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]diselanyl]indole-3-carboxylate is sourced from PubChem (CID 5328098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).