3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate

C16H17BrN2O6 — CID 68735935

IUPAC3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(CBr)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrN2O6/c1-16(2,3)25-14(20)11-9-5-8(7-17)6-10(19(22)23)12(9)18-13(11)15(21)24-4/h5-6,18H,7H2,1-4H3
InChIKeyMFQOHUFUOHFBFZ-UHFFFAOYSA-N
MW413.22 g/mol
LogP3.71
Rot. Bonds4

About 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate (PubChem CID 68735935) has the molecular formula C16H17BrN2O6 and a molecular weight of 413.22 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate
PubChem CID68735935
Molecular FormulaC16H17BrN2O6
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Name3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(CBr)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrN2O6/c1-16(2,3)25-14(20)11-9-5-8(7-17)6-10(19(22)23)12(9)18-13(11)15(21)24-4/h5-6,18H,7H2,1-4H3
InChIKeyMFQOHUFUOHFBFZ-UHFFFAOYSA-N
XLogP3.71
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
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CID 19751054
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate (CID 68735935) is 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate is COC(=O)c1[nH]c2c([N+](=O)[O-])cc(CBr)cc2c1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate?
The InChIKey is MFQOHUFUOHFBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O6/c1-16(2,3)25-14(20)11-9-5-8(7-17)6-10(19(22)23)12(9)18-13(11)15(21)24-4/h5-6,18H,7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate has a molecular weight of 413.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate is sourced from PubChem (CID 68735935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).