(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C77H98Cl3IN6O12 — CID 159573612

About (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159573612) has the molecular formula C77H98Cl3IN6O12 and a molecular weight of 1532.92 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159573612
• Molecular Formula: C77H98Cl3IN6O12
• Molecular Weight: 1532.92 g/mol
• Exact Mass: 1530.54
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc21.OCCCI
• InChI: InChI=1S/C26H33ClN2O4.C25H31ClN2O4.C23H27ClN2O3.C3H7IO/c1-15-17(3)29(13-14-31-7)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)28-24)23(25(30)32-8)33-26(4,5)6;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;4-2-1-3-5/h9-12,23H,13-14H2,1-8H3;8-11,22H,12-13H2,1-7H3,(H,29,30);8-11,20H,1-7H3,(H,25,26);5H,1-3H2/t23-;22-;20-;/m000./s1
• InChIKey: MICXCUPXZQDDKS-WFHFLWLJSA-N
• XLogP: 18.47
• TPSA: 220.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.92
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159573612) is (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc21.OCCCI.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MICXCUPXZQDDKS-WFHFLWLJSA-N. The full InChI is InChI=1S/C26H33ClN2O4.C25H31ClN2O4.C23H27ClN2O3.C3H7IO/c1-15-17(3)29(13-14-31-7)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)28-24)23(25(30)32-8)33-26(4,5)6;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;4-2-1-3-5/h9-12,23H,13-14H2,1-8H3;8-11,22H,12-13H2,1-7H3,(H,29,30);8-11,20H,1-7H3,(H,25,26);5H,1-3H2/t23-;22-;20-;/m000./s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1532.92 g/mol, XLogP of 18.47, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-iodopropan-1-ol;methyl (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159573612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).