(3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

C30H30Cl2FNO5S — CID 137405340

About (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

(3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 137405340) has the molecular formula C30H30Cl2FNO5S and a molecular weight of 606.54 g/mol. Its IUPAC name is (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
• PubChem CID: 137405340
• Molecular Formula: C30H30Cl2FNO5S
• Molecular Weight: 606.54 g/mol
• Exact Mass: 605.12
• IUPAC Name: (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
• SMILES: CS(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H30Cl2FNO5S/c1-28(2,37)20-12-23-26(24(33)13-20)30(19-5-8-21(31)9-6-19,39-17-29(16-35)10-11-29)34(27(23)36)15-18-4-7-22(32)14-25(18)40(3)38/h4-9,12-14,35,37H,10-11,15-17H2,1-3H3/t30-,40?/m1/s1
• InChIKey: PVRYETGYPNIACM-OKVUXXRHSA-N
• XLogP: 5.74
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The IUPAC name of (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 137405340) is (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

What is the SMILES notation for (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The canonical SMILES for (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is CS(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The InChIKey is PVRYETGYPNIACM-OKVUXXRHSA-N. The full InChI is InChI=1S/C30H30Cl2FNO5S/c1-28(2,37)20-12-23-26(24(33)13-20)30(19-5-8-21(31)9-6-19,39-17-29(16-35)10-11-29)34(27(23)36)15-18-4-7-22(32)14-25(18)40(3)38/h4-9,12-14,35,37H,10-11,15-17H2,1-3H3/t30-,40?/m1/s1.

What are the key properties of (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

(3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 606.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 137405340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).