1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate

C27H31BrN2O7 — CID 11082404

IUPAC1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(Br)c(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H31BrN2O7/c1-26(2,3)36-24(32)29-18-14-20(35-15-16-11-9-8-10-12-16)22-17(21(18)28)13-19(23(31)34-7)30(22)25(33)37-27(4,5)6/h8-14H,15H2,1-7H3,(H,29,32)
InChIKeyVSRKTSFMUSTLBP-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.90
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate (PubChem CID 11082404) has the molecular formula C27H31BrN2O7 and a molecular weight of 575.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
PubChem CID11082404
Molecular FormulaC27H31BrN2O7
Molecular Weight575.46 g/mol
Exact Mass574.13
IUPAC Name1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(Br)c(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H31BrN2O7/c1-26(2,3)36-24(32)29-18-14-20(35-15-16-11-9-8-10-12-16)22-17(21(18)28)13-19(23(31)34-7)30(22)25(33)37-27(4,5)6/h8-14H,15H2,1-7H3,(H,29,32)
InChIKeyVSRKTSFMUSTLBP-UHFFFAOYSA-N
XLogP6.90
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate (CID 11082404) is 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate is COC(=O)c1cc2c(Br)c(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate?
The InChIKey is VSRKTSFMUSTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O7/c1-26(2,3)36-24(32)29-18-14-20(35-15-16-11-9-8-10-12-16)22-17(21(18)28)13-19(23(31)34-7)30(22)25(33)37-27(4,5)6/h8-14H,15H2,1-7H3,(H,29,32).
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate has a molecular weight of 575.46 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate is sourced from PubChem (CID 11082404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).