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

C76H91Cl3N6O9 — CID 158150618

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

2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 158150618) has the molecular formula C76H91Cl3N6O9 and a molecular weight of 1338.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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: 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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: 158150618
• Molecular Formula: C76H91Cl3N6O9
• Molecular Weight: 1338.96 g/mol
• Exact Mass: 1336.59
• IUPAC Name: 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CC2CC2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H33ClN2O3.C26H31ClN2O3.C23H27ClN2O3/c1-15-17(3)30(14-18-8-9-18)25-21(15)23(19-10-12-20(28)13-11-19)22(16(2)29-25)24(26(31)32-7)33-27(4,5)6;1-14-16(3)29(13-17-7-8-17)24-20(14)22(18-9-11-19(27)12-10-18)21(15(2)28-24)23(25(30)31)32-26(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/h10-13,18,24H,8-9,14H2,1-7H3;9-12,17,23H,7-8,13H2,1-6H3,(H,30,31);8-11,20H,1-7H3,(H,25,26)
• InChIKey: FVBGMHNDRCGMAL-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 181.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.96
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158150618) is 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CC2CC2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 FVBGMHNDRCGMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3.C26H31ClN2O3.C23H27ClN2O3/c1-15-17(3)30(14-18-8-9-18)25-21(15)23(19-10-12-20(28)13-11-19)22(16(2)29-25)24(26(31)32-7)33-27(4,5)6;1-14-16(3)29(13-17-7-8-17)24-20(14)22(18-9-11-19(27)12-10-18)21(15(2)28-24)23(25(30)31)32-26(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/h10-13,18,24H,8-9,14H2,1-7H3;9-12,17,23H,7-8,13H2,1-6H3,(H,30,31);8-11,20H,1-7H3,(H,25,26).

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

2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 1338.96 g/mol, XLogP of 19.19, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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 158150618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).