2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C33H34N2O7S — CID 121408066

IUPAC2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1c(C#N)ccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C33H34N2O7S/c1-19-12-25(41-24-10-11-35(17-24)43(3,38)39)13-20(2)32(19)33-21(16-34)4-6-27-28(33)8-9-29(27)42-23-5-7-26-22(14-31(36)37)18-40-30(26)15-23/h4-7,12-13,15,22,24,29H,8-11,14,17-18H2,1-3H3,(H,36,37)/t22-,24-,29-/m1/s1
InChIKeyZKUPTVGQMDQCJD-VNZAXJPBSA-N
MW602.71 g/mol
LogP5.27
Rot. Bonds8

About 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408066) has the molecular formula C33H34N2O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID121408066
Molecular FormulaC33H34N2O7S
Molecular Weight602.71 g/mol
Exact Mass602.21
IUPAC Name2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1c(C#N)ccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C33H34N2O7S/c1-19-12-25(41-24-10-11-35(17-24)43(3,38)39)13-20(2)32(19)33-21(16-34)4-6-27-28(33)8-9-29(27)42-23-5-7-26-22(14-31(36)37)18-40-30(26)15-23/h4-7,12-13,15,22,24,29H,8-11,14,17-18H2,1-3H3,(H,36,37)/t22-,24-,29-/m1/s1
InChIKeyZKUPTVGQMDQCJD-VNZAXJPBSA-N
XLogP5.27
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408053
2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123656865
2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123640940
2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123451689
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185
2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 150977720
2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436762
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123889139
2-[6-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059168
2-[6-[[(1R)-4-[4-(2,3-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408137
2-[6-[[6-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436840

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408066) is 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1c(C#N)ccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ZKUPTVGQMDQCJD-VNZAXJPBSA-N. The full InChI is InChI=1S/C33H34N2O7S/c1-19-12-25(41-24-10-11-35(17-24)43(3,38)39)13-20(2)32(19)33-21(16-34)4-6-27-28(33)8-9-29(27)42-23-5-7-26-22(14-31(36)37)18-40-30(26)15-23/h4-7,12-13,15,22,24,29H,8-11,14,17-18H2,1-3H3,(H,36,37)/t22-,24-,29-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 602.71 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-5-cyano-4-[2,6-dimethyl-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).