(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane

C80H107Cl3N8O9S3 — CID 158629886

About (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane (PubChem CID 158629886) has the molecular formula C80H107Cl3N8O9S3 and a molecular weight of 1527.34 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane
• PubChem CID: 158629886
• Molecular Formula: C80H107Cl3N8O9S3
• Molecular Weight: 1527.34 g/mol
• Exact Mass: 1524.64
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCN2CCCC2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CCN2CCCC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S
• InChI: InChI=1S/C29H38ClN3O3.C28H36ClN3O3.C23H27ClN2O3.3H2S/c1-18-20(3)33(17-16-32-14-8-9-15-32)27-23(18)25(21-10-12-22(30)13-11-21)24(19(2)31-27)26(28(34)35-7)36-29(4,5)6;1-17-19(3)32(16-15-31-13-7-8-14-31)26-22(17)24(20-9-11-21(29)12-10-20)23(18(2)30-26)25(27(33)34)35-28(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;;;/h10-13,26H,8-9,14-17H2,1-7H3;9-12,25H,7-8,13-16H2,1-6H3,(H,33,34);8-11,20H,1-7H3,(H,25,26);3*1H2/t26-;25-;20-;;;/m000.../s1
• InChIKey: HZBDMZNOLXOSCG-BJKDGKIDSA-N
• XLogP: 18.90
• TPSA: 188.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.34
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane (CID 158629886) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCN2CCCC2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CCN2CCCC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane?

The InChIKey is HZBDMZNOLXOSCG-BJKDGKIDSA-N. The full InChI is InChI=1S/C29H38ClN3O3.C28H36ClN3O3.C23H27ClN2O3.3H2S/c1-18-20(3)33(17-16-32-14-8-9-15-32)27-23(18)25(21-10-12-22(30)13-11-21)24(19(2)31-27)26(28(34)35-7)36-29(4,5)6;1-17-19(3)32(16-15-31-13-7-8-14-31)26-22(17)24(20-9-11-21(29)12-10-20)23(18(2)30-26)25(27(33)34)35-28(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;;;/h10-13,26H,8-9,14-17H2,1-7H3;9-12,25H,7-8,13-16H2,1-6H3,(H,33,34);8-11,20H,1-7H3,(H,25,26);3*1H2/t26-;25-;20-;;;/m000.../s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane?

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane has a molecular weight of 1527.34 g/mol, XLogP of 18.90, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[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;sulfane is sourced from PubChem (CID 158629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).