tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate

C27H28Br2N2O4 — CID 16749306

IUPACtert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C27H28Br2N2O4/c1-26(2,3)34-24(32)30-14-16(20-12-18(28)7-9-22(20)30)11-17-15-31(25(33)35-27(4,5)6)23-10-8-19(29)13-21(17)23/h7-10,12-15H,11H2,1-6H3
InChIKeyKOTXNWJWDMCSMQ-UHFFFAOYSA-N
MW604.34 g/mol
LogP8.28
Rot. Bonds2

About tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate

tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate (PubChem CID 16749306) has the molecular formula C27H28Br2N2O4 and a molecular weight of 604.34 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
PubChem CID16749306
Molecular FormulaC27H28Br2N2O4
Molecular Weight604.34 g/mol
Exact Mass602.04
IUPAC Nametert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C27H28Br2N2O4/c1-26(2,3)34-24(32)30-14-16(20-12-18(28)7-9-22(20)30)11-17-15-31(25(33)35-27(4,5)6)23-10-8-19(29)13-21(17)23/h7-10,12-15H,11H2,1-6H3
InChIKeyKOTXNWJWDMCSMQ-UHFFFAOYSA-N
XLogP8.28
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.34
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate (CID 16749306) is tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The InChIKey is KOTXNWJWDMCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N2O4/c1-26(2,3)34-24(32)30-14-16(20-12-18(28)7-9-22(20)30)11-17-15-31(25(33)35-27(4,5)6)23-10-8-19(29)13-21(17)23/h7-10,12-15H,11H2,1-6H3.
What are the key properties of tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate has a molecular weight of 604.34 g/mol, XLogP of 8.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 16749306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).