(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C₁₂₇H₁₇₇Cl₄IN₁₈O₁₆Si₄ — CID 158038033

About (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158038033) has the molecular formula C₁₂₇H₁₇₇Cl₄IN₁₈O₁₆Si₄ and a molecular weight of 2592.98 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 158038033
• Molecular Formula: C₁₂₇H₁₇₇Cl₄IN₁₈O₁₆Si₄
• Molecular Weight: 2592.98 g/mol
• Exact Mass: 2589.05
• IUPAC Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCCI.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.CCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N.C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21
• InChI: InChI=1S/C30H44N4O3Si.C24H30N4O2.C17H25ClN2O3Si.C16H23ClN2O3Si.C14H19ClN2O3Si.C13H20N2.C10H9ClN2O2.C3H7I/c1-6-16-37-30(35)26-19-31-29-25(13-15-34(29)22-36-17-18-38(3,4)5)28(26)32-27-21-33(14-12-23(27)2)20-24-10-8-7-9-11-24;1-3-13-30-24(29)20-14-26-23-19(9-11-25-23)22(20)27-21-16-28(12-10-17(21)2)15-18-7-5-4-6-8-18;1-5-8-23-17(21)14-11-19-16-13(15(14)18)6-7-20(16)12-22-9-10-24(2,3)4;1-5-22-16(20)13-10-18-15-12(14(13)17)6-7-19(15)11-21-8-9-23(2,3)4;1-21(2,3)7-6-20-9-17-5-4-10-12(15)11(14(18)19)8-16-13(10)17;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-2-3-4/h7-11,13,15,19,23,27H,6,12,14,16-18,20-22H2,1-5H3,(H,31,32);4-9,11,14,17,21H,3,10,12-13,15-16H2,1-2H3,(H2,25,26,27);6-7,11H,5,8-10,12H2,1-4H3;6-7,10H,5,8-9,11H2,1-4H3;4-5,8H,6-7,9H2,1-3H3,(H,18,19);2-6,11,13H,7-10,14H2,1H3;3-5H,2H2,1H3,(H,12,13);2-3H2,1H3/t23-,27+;17-,21+;;;;11-,13+;;/m11...1../s1
• InChIKey: FHZUAOBPEVCKAO-DPDTVAAGSA-N
• XLogP: 29.22
• TPSA: 394.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.98
LogP ≤ 5	29.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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 (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158038033) is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCCI.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.CCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N.C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21.

What is the InChIKey of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is FHZUAOBPEVCKAO-DPDTVAAGSA-N. The full InChI is InChI=1S/C30H44N4O3Si.C24H30N4O2.C17H25ClN2O3Si.C16H23ClN2O3Si.C14H19ClN2O3Si.C13H20N2.C10H9ClN2O2.C3H7I/c1-6-16-37-30(35)26-19-31-29-25(13-15-34(29)22-36-17-18-38(3,4)5)28(26)32-27-21-33(14-12-23(27)2)20-24-10-8-7-9-11-24;1-3-13-30-24(29)20-14-26-23-19(9-11-25-23)22(20)27-21-16-28(12-10-17(21)2)15-18-7-5-4-6-8-18;1-5-8-23-17(21)14-11-19-16-13(15(14)18)6-7-20(16)12-22-9-10-24(2,3)4;1-5-22-16(20)13-10-18-15-12(14(13)17)6-7-19(15)11-21-8-9-23(2,3)4;1-21(2,3)7-6-20-9-17-5-4-10-12(15)11(14(18)19)8-16-13(10)17;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-2-3-4/h7-11,13,15,19,23,27H,6,12,14,16-18,20-22H2,1-5H3,(H,31,32);4-9,11,14,17,21H,3,10,12-13,15-16H2,1-2H3,(H2,25,26,27);6-7,11H,5,8-10,12H2,1-4H3;6-7,10H,5,8-9,11H2,1-4H3;4-5,8H,6-7,9H2,1-3H3,(H,18,19);2-6,11,13H,7-10,14H2,1H3;3-5H,2H2,1H3,(H,12,13);2-3H2,1H3/t23-,27+;17-,21+;;;;11-,13+;;/m11...1../s1.

What are the key properties of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 2592.98 g/mol, XLogP of 29.22, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-iodopropane;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158038033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158038033 — identifiers, structure, computed properties (public domain)

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