(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane

C76H103Cl3N8O9S3 — CID 158008514

IUPAC(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane
SMILESCOC(=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)n2CCN(C)C)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CCN(C)C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S
InChIInChI=1S/C27H36ClN3O3.C26H34ClN3O3.C23H27ClN2O3.3H2S/c1-16-18(3)31(15-14-30(7)8)25-21(16)23(19-10-12-20(28)13-11-19)22(17(2)29-25)24(26(32)33-9)34-27(4,5)6;1-15-17(3)30(14-13-29(7)8)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)28-24)23(25(31)32)33-26(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;;;/h10-13,24H,14-15H2,1-9H3;9-12,23H,13-14H2,1-8H3,(H,31,32);8-11,20H,1-7H3,(H,25,26);3*1H2/t24-;23-;20-;;;/m000.../s1
InChIKeyFEPDFKDOSINKDH-LGCNBJCVSA-N
MW1475.27 g/mol
LogP17.83
Rot. Bonds18

About (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane

(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane (PubChem CID 158008514) has the molecular formula C76H103Cl3N8O9S3 and a molecular weight of 1475.27 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane
PubChem CID158008514
Molecular FormulaC76H103Cl3N8O9S3
Molecular Weight1475.27 g/mol
Exact Mass1472.61
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane
SMILESCOC(=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)n2CCN(C)C)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CCN(C)C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S
InChIInChI=1S/C27H36ClN3O3.C26H34ClN3O3.C23H27ClN2O3.3H2S/c1-16-18(3)31(15-14-30(7)8)25-21(16)23(19-10-12-20(28)13-11-19)22(17(2)29-25)24(26(32)33-9)34-27(4,5)6;1-15-17(3)30(14-13-29(7)8)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)28-24)23(25(31)32)33-26(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;;;/h10-13,24H,14-15H2,1-9H3;9-12,23H,13-14H2,1-8H3,(H,31,32);8-11,20H,1-7H3,(H,25,26);3*1H2/t24-;23-;20-;;;/m000.../s1
InChIKeyFEPDFKDOSINKDH-LGCNBJCVSA-N
XLogP17.83
TPSA188.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.27
LogP ≤ 517.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane with MolForge

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Related Compounds

(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146222965
(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146222969
(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-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;sulfane
CID 160519239
(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177190506
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71575752
2-[1-Allyl-4-(4-chlorophenyl)-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]-2-tert-butoxy-acetic acid
CID 71575919
2-[1-Benzyl-4-(4-chlorophenyl)-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]-2-tert-butoxy-acetic acid
CID 71575973
2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71575974
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576113
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-propyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576114
2-Tert-butoxy-2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576115
2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-isobutyl-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane (CID 158008514) is (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;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)n2CCN(C)C)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CCN(C)C)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)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane?
The InChIKey is FEPDFKDOSINKDH-LGCNBJCVSA-N. The full InChI is InChI=1S/C27H36ClN3O3.C26H34ClN3O3.C23H27ClN2O3.3H2S/c1-16-18(3)31(15-14-30(7)8)25-21(16)23(19-10-12-20(28)13-11-19)22(17(2)29-25)24(26(32)33-9)34-27(4,5)6;1-15-17(3)30(14-13-29(7)8)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)28-24)23(25(31)32)33-26(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;;;/h10-13,24H,14-15H2,1-9H3;9-12,23H,13-14H2,1-8H3,(H,31,32);8-11,20H,1-7H3,(H,25,26);3*1H2/t24-;23-;20-;;;/m000.../s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane?
(2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane has a molecular weight of 1475.27 g/mol, XLogP of 17.83, 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)-1-[2-(dimethylamino)ethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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;sulfane is sourced from PubChem (CID 158008514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).