(1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

C110H133Cl3N8O10S5 — CID 159492935

IUPAC(1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccco2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C)c2c(-c3ccc(OC)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.S.S.S
InChIInChI=1S/C28H31ClN2O3.2C28H31ClN2O2S.C26H34N2O3.3H2S/c1-16-18(3)31(15-22-9-8-14-33-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)34-28(5,6)7;2*1-16-18(3)31(15-22-9-8-14-34-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)33-28(5,6)7;1-10-28-17(4)15(2)21-23(19-11-13-20(30-9)14-12-19)22(16(3)27-25(21)28)24(18(5)29)31-26(6,7)8;;;/h3*8-14,26H,15H2,1-7H3;11-14,24H,10H2,1-9H3;3*1H2/t3*26-;;;;/m111..../s1
InChIKeyLYKQTOQTVRXWOU-ITPGVFDCSA-N
MW1994.01 g/mol
LogP29.48
Rot. Bonds24

About (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

(1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (PubChem CID 159492935) has the molecular formula C110H133Cl3N8O10S5 and a molecular weight of 1994.01 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[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-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
PubChem CID159492935
Molecular FormulaC110H133Cl3N8O10S5
Molecular Weight1994.01 g/mol
Exact Mass1990.78
IUPAC Name(1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccco2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C)c2c(-c3ccc(OC)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.S.S.S
InChIInChI=1S/C28H31ClN2O3.2C28H31ClN2O2S.C26H34N2O3.3H2S/c1-16-18(3)31(15-22-9-8-14-33-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)34-28(5,6)7;2*1-16-18(3)31(15-22-9-8-14-34-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)33-28(5,6)7;1-10-28-17(4)15(2)21-23(19-11-13-20(30-9)14-12-19)22(16(3)27-25(21)28)24(18(5)29)31-26(6,7)8;;;/h3*8-14,26H,15H2,1-7H3;11-14,24H,10H2,1-9H3;3*1H2/t3*26-;;;;/m111..../s1
InChIKeyLYKQTOQTVRXWOU-ITPGVFDCSA-N
XLogP29.48
TPSA198.85 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.01
LogP ≤ 529.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane with MolForge

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Related Compounds

(1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-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-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
CID 158216528
(2S)-2-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 158371975
(1S)-1-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-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-[(6-fluoro-3-pyridinyl)methyl]-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-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
CID 160990777

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[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-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (CID 159492935) is (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[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-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[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-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccco2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccs2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C)c2c(-c3ccc(OC)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.S.S.S.
What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?
The InChIKey is LYKQTOQTVRXWOU-ITPGVFDCSA-N. The full InChI is InChI=1S/C28H31ClN2O3.2C28H31ClN2O2S.C26H34N2O3.3H2S/c1-16-18(3)31(15-22-9-8-14-33-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)34-28(5,6)7;2*1-16-18(3)31(15-22-9-8-14-34-22)27-23(16)25(20-10-12-21(29)13-11-20)24(17(2)30-27)26(19(4)32)33-28(5,6)7;1-10-28-17(4)15(2)21-23(19-11-13-20(30-9)14-12-19)22(16(3)27-25(21)28)24(18(5)29)31-26(6,7)8;;;/h3*8-14,26H,15H2,1-7H3;11-14,24H,10H2,1-9H3;3*1H2/t3*26-;;;;/m111..../s1.
What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?
(1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane has a molecular weight of 1994.01 g/mol, XLogP of 29.48, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(thiophen-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);1-[1-ethyl-4-(4-methoxyphenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is sourced from PubChem (CID 159492935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).