cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C113H115BClIN12O19S2 — CID 165064673

About cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165064673) has the molecular formula C113H115BClIN12O19S2 and a molecular weight of 2182.53 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165064673
• Molecular Formula: C113H115BClIN12O19S2
• Molecular Weight: 2182.53 g/mol
• Exact Mass: 2180.67
• IUPAC Name: cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C3=NC(C)(C)CO3)cc1OC)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3ccc(C4=NC(C)(C)CO4)cc3OC)cc12.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.O=C(Cl)C1CC1
• InChI: InChI=1S/C41H38N4O6S.C29H24IN3O4S.C21H22N4O4.C18H26BNO4.C4H5ClO/c1-41(2)27-51-39(43-41)30-20-21-32(36(22-30)49-3)35-23-33-34(40(46)50-4)24-42-38(37(33)45(35)52(47,48)31-18-12-7-13-19-31)44(25-28-14-8-5-9-15-28)26-29-16-10-6-11-17-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-21(2)10-29-19(25-21)11-5-6-12(16(7-11)27-3)15-8-13-14(20(26)28-4)9-23-18(22)17(13)24-15;1-16(2)11-22-15(20-16)12-8-9-13(14(10-12)21-7)19-23-17(3,4)18(5,6)24-19;5-4(6)3-1-2-3/h5-24H,25-27H2,1-4H3;2-18H,19-20H2,1H3;5-9,24H,10H2,1-4H3,(H2,22,23);8-10H,11H2,1-7H3;3H,1-2H2
• InChIKey: RTQWMYCJSBPIQT-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 371.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.53
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 165064673) is cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C3=NC(C)(C)CO3)cc1OC)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3ccc(C4=NC(C)(C)CO4)cc3OC)cc12.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.O=C(Cl)C1CC1.

What is the InChIKey of cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is RTQWMYCJSBPIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O6S.C29H24IN3O4S.C21H22N4O4.C18H26BNO4.C4H5ClO/c1-41(2)27-51-39(43-41)30-20-21-32(36(22-30)49-3)35-23-33-34(40(46)50-4)24-42-38(37(33)45(35)52(47,48)31-18-12-7-13-19-31)44(25-28-14-8-5-9-15-28)26-29-16-10-6-11-17-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-21(2)10-29-19(25-21)11-5-6-12(16(7-11)27-3)15-8-13-14(20(26)28-4)9-23-18(22)17(13)24-15;1-16(2)11-22-15(20-16)12-8-9-13(14(10-12)21-7)19-23-17(3,4)18(5,6)24-19;5-4(6)3-1-2-3/h5-24H,25-27H2,1-4H3;2-18H,19-20H2,1H3;5-9,24H,10H2,1-4H3,(H2,22,23);8-10H,11H2,1-7H3;3H,1-2H2.

What are the key properties of cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2182.53 g/mol, XLogP of 20.24, 27 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;methyl 7-amino-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165064673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).