acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane

C94H111Br7N8O26 — CID 161039340

IUPACacetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane
SMILESC.C1CCOC1.C1CCOC1.CC#N.CC(C)(C)OC(=O)Oc1cc2c(CO)cc(Br)cc2n1C(=O)OC(C)(C)C.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1C(Br)(Br)C(=O)N2.COC(=O)c1cc(Br)cc2c1CC(=O)N2.COC(=O)c1cc(Br)cc2c1cc(OC(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO7.C19H24BrNO6.C14H18N2O3.C10H6Br3NO3.C10H8BrNO3.C10H8BrNO2.2C4H8O.C2H3N.CH4/c1-19(2,3)28-17(24)22-14-9-11(21)8-13(16(23)26-7)12(14)10-15(22)27-18(25)29-20(4,5)6;1-18(2,3)26-16(23)21-14-8-12(20)7-11(10-22)13(14)9-15(21)25-17(24)27-19(4,5)6;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-17-8(15)5-2-4(11)3-6-7(5)10(12,13)9(16)14-6;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;2*1-2-4-5-3-1;1-2-3;/h8-10H,1-7H3;7-9,22H,10H2,1-6H3;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-3H,1H3,(H,14,16);2-3H,4H2,1H3,(H,12,13);2-5,12H,1H3;2*1-4H2;1H3;1H4
InChIKeyUARHSWGPLAPTRS-UHFFFAOYSA-N
MW2328.28 g/mol
LogP22.85
Rot. Bonds12

About acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane

acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane (PubChem CID 161039340) has the molecular formula C94H111Br7N8O26 and a molecular weight of 2328.28 g/mol. Its IUPAC name is acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane
PubChem CID161039340
Molecular FormulaC94H111Br7N8O26
Molecular Weight2328.28 g/mol
Exact Mass2320.19
IUPAC Nameacetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane
SMILESC.C1CCOC1.C1CCOC1.CC#N.CC(C)(C)OC(=O)Oc1cc2c(CO)cc(Br)cc2n1C(=O)OC(C)(C)C.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1C(Br)(Br)C(=O)N2.COC(=O)c1cc(Br)cc2c1CC(=O)N2.COC(=O)c1cc(Br)cc2c1cc(OC(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO7.C19H24BrNO6.C14H18N2O3.C10H6Br3NO3.C10H8BrNO3.C10H8BrNO2.2C4H8O.C2H3N.CH4/c1-19(2,3)28-17(24)22-14-9-11(21)8-13(16(23)26-7)12(14)10-15(22)27-18(25)29-20(4,5)6;1-18(2,3)26-16(23)21-14-8-12(20)7-11(10-22)13(14)9-15(21)25-17(24)27-19(4,5)6;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-17-8(15)5-2-4(11)3-6-7(5)10(12,13)9(16)14-6;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;2*1-2-4-5-3-1;1-2-3;/h8-10H,1-7H3;7-9,22H,10H2,1-6H3;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-3H,1H3,(H,14,16);2-3H,4H2,1H3,(H,12,13);2-5,12H,1H3;2*1-4H2;1H3;1H4
InChIKeyUARHSWGPLAPTRS-UHFFFAOYSA-N
XLogP22.85
TPSA439.28 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002328.28
LogP ≤ 522.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane?
The IUPAC name of acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane (CID 161039340) is acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane.
What is the SMILES notation for acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane?
The canonical SMILES for acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane is C.C1CCOC1.C1CCOC1.CC#N.CC(C)(C)OC(=O)Oc1cc2c(CO)cc(Br)cc2n1C(=O)OC(C)(C)C.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1C(Br)(Br)C(=O)N2.COC(=O)c1cc(Br)cc2c1CC(=O)N2.COC(=O)c1cc(Br)cc2c1cc(OC(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.
What is the InChIKey of acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane?
The InChIKey is UARHSWGPLAPTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO7.C19H24BrNO6.C14H18N2O3.C10H6Br3NO3.C10H8BrNO3.C10H8BrNO2.2C4H8O.C2H3N.CH4/c1-19(2,3)28-17(24)22-14-9-11(21)8-13(16(23)26-7)12(14)10-15(22)27-18(25)29-20(4,5)6;1-18(2,3)26-16(23)21-14-8-12(20)7-11(10-22)13(14)9-15(21)25-17(24)27-19(4,5)6;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-17-8(15)5-2-4(11)3-6-7(5)10(12,13)9(16)14-6;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;2*1-2-4-5-3-1;1-2-3;/h8-10H,1-7H3;7-9,22H,10H2,1-6H3;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-3H,1H3,(H,14,16);2-3H,4H2,1H3,(H,12,13);2-5,12H,1H3;2*1-4H2;1H3;1H4.
What are the key properties of acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane?
acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane has a molecular weight of 2328.28 g/mol, XLogP of 22.85, 12 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane is sourced from PubChem (CID 161039340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).