(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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane

C104H133Cl4N9O10S4 — CID 158926477

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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane (PubChem CID 158926477) has the molecular formula C104H133Cl4N9O10S4 and a molecular weight of 1939.34 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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane
• PubChem CID: 158926477
• Molecular Formula: C104H133Cl4N9O10S4
• Molecular Weight: 1939.34 g/mol
• Exact Mass: 1935.78
• 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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC(=O)O)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21.S.S.S.S.[C-]#[N+]CCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21
• InChI: InChI=1S/C27H32ClN3O2.C27H33ClN2O2.C25H29ClN2O4.C25H31ClN2O2.4H2S/c1-16-18(3)31(15-9-14-29-8)26-22(16)24(20-10-12-21(28)13-11-20)23(17(2)30-26)25(19(4)32)33-27(5,6)7;1-15-17(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;1-13-15(3)28(12-19(30)31)24-20(13)22(17-8-10-18(26)11-9-17)21(14(2)27-24)23(16(4)29)32-25(5,6)7;1-9-28-16(4)14(2)20-22(18-10-12-19(26)13-11-18)21(15(3)27-24(20)28)23(17(5)29)30-25(6,7)8;;;;/h10-13,25H,9,14-15H2,1-7H3;10-13,19,25H,8-9,14H2,1-7H3;8-11,23H,12H2,1-7H3,(H,30,31);10-13,23H,9H2,1-8H3;4*1H2/t2*25-;2*23-;;;;/m1111..../s1
• InChIKey: JIMVLRPUNKKKRG-IFGLCBIISA-N
• XLogP: 27.18
• TPSA: 218.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.34
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane (CID 158926477) 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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC(=O)O)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CC2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21.S.S.S.S.[C-]#[N+]CCCn1c(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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane?

The InChIKey is JIMVLRPUNKKKRG-IFGLCBIISA-N. The full InChI is InChI=1S/C27H32ClN3O2.C27H33ClN2O2.C25H29ClN2O4.C25H31ClN2O2.4H2S/c1-16-18(3)31(15-9-14-29-8)26-22(16)24(20-10-12-21(28)13-11-20)23(17(2)30-26)25(19(4)32)33-27(5,6)7;1-15-17(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;1-13-15(3)28(12-19(30)31)24-20(13)22(17-8-10-18(26)11-9-17)21(14(2)27-24)23(16(4)29)32-25(5,6)7;1-9-28-16(4)14(2)20-22(18-10-12-19(26)13-11-18)21(15(3)27-24(20)28)23(17(5)29)30-25(6,7)8;;;;/h10-13,25H,9,14-15H2,1-7H3;10-13,19,25H,8-9,14H2,1-7H3;8-11,23H,12H2,1-7H3,(H,30,31);10-13,23H,9H2,1-8H3;4*1H2/t2*25-;2*23-;;;;/m1111..../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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane has a molecular weight of 1939.34 g/mol, XLogP of 27.18, 24 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;(1S)-1-[4-(4-chlorophenyl)-1-ethyl-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-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-[4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid;sulfane is sourced from PubChem (CID 158926477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).