(1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

C102H129Cl4N9O9S3 — CID 157386842

About (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

(1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (PubChem CID 157386842) has the molecular formula C102H129Cl4N9O9S3 and a molecular weight of 1863.22 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
• PubChem CID: 157386842
• Molecular Formula: C102H129Cl4N9O9S3
• Molecular Weight: 1863.22 g/mol
• Exact Mass: 1859.78
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
• SMILES: CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCO)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.S.S.S.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21
• InChI: InChI=1S/C27H33ClN2O2.C26H30ClN3O2.C25H31ClN2O3.C24H29ClN2O2.3H2S/c1-15-17(3)30(14-19-8-9-19)26-22(15)24(20-10-12-21(28)13-11-20)23(16(2)29-26)25(18(4)31)32-27(5,6)7;1-15-17(3)30(14-13-28-8)25-21(15)23(19-9-11-20(27)12-10-19)22(16(2)29-25)24(18(4)31)32-26(5,6)7;1-14-16(3)28(12-13-29)24-20(14)22(18-8-10-19(26)11-9-18)21(15(2)27-24)23(17(4)30)31-25(5,6)7;1-13-15(3)27(8)23-19(13)21(17-9-11-18(25)12-10-17)20(14(2)26-23)22(16(4)28)29-24(5,6)7;;;/h10-13,19,25H,8-9,14H2,1-7H3;9-12,24H,13-14H2,1-7H3;8-11,23,29H,12-13H2,1-7H3;9-12,22H,1-8H3;3*1H2/t25-;24-;;22-;;;/m11.1.../s1
• InChIKey: BLNOSHSYORKHAJ-UITBYOAJSA-N
• XLogP: 26.11
• TPSA: 201.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.22
LogP ≤ 5	26.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (CID 157386842) is (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCO)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.S.S.S.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The InChIKey is BLNOSHSYORKHAJ-UITBYOAJSA-N. The full InChI is InChI=1S/C27H33ClN2O2.C26H30ClN3O2.C25H31ClN2O3.C24H29ClN2O2.3H2S/c1-15-17(3)30(14-19-8-9-19)26-22(15)24(20-10-12-21(28)13-11-20)23(16(2)29-26)25(18(4)31)32-27(5,6)7;1-15-17(3)30(14-13-28-8)25-21(15)23(19-9-11-20(27)12-10-19)22(16(2)29-25)24(18(4)31)32-26(5,6)7;1-14-16(3)28(12-13-29)24-20(14)22(18-8-10-19(26)11-9-18)21(15(2)27-24)23(17(4)30)31-25(5,6)7;1-13-15(3)27(8)23-19(13)21(17-9-11-18(25)12-10-17)20(14(2)26-23)22(16(4)28)29-24(5,6)7;;;/h10-13,19,25H,8-9,14H2,1-7H3;9-12,24H,13-14H2,1-7H3;8-11,23,29H,12-13H2,1-7H3;9-12,22H,1-8H3;3*1H2/t25-;24-;;22-;;;/m11.1.../s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

(1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane has a molecular weight of 1863.22 g/mol, XLogP of 26.11, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is sourced from PubChem (CID 157386842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).