2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H34FNO5S — CID 160643635

IUPAC2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C32H34FNO5S/c1-20-23(10-8-22-9-12-27-24(17-31(35)36)19-39-30(27)16-22)6-4-7-26(20)32-21(2)34(14-5-15-40(3,37)38)29-13-11-25(33)18-28(29)32/h4,6-7,9,11-13,16,18,24H,5,8,10,14-15,17,19H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyRJMSXGGKFQSKSO-XMMPIXPASA-N
MW563.69 g/mol
LogP6.23
Rot. Bonds10

About 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 160643635) has the molecular formula C32H34FNO5S and a molecular weight of 563.69 g/mol. Its IUPAC name is 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID160643635
Molecular FormulaC32H34FNO5S
Molecular Weight563.69 g/mol
Exact Mass563.21
IUPAC Name2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C32H34FNO5S/c1-20-23(10-8-22-9-12-27-24(17-31(35)36)19-39-30(27)16-22)6-4-7-26(20)32-21(2)34(14-5-15-40(3,37)38)29-13-11-25(33)18-28(29)32/h4,6-7,9,11-13,16,18,24H,5,8,10,14-15,17,19H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyRJMSXGGKFQSKSO-XMMPIXPASA-N
XLogP6.23
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 160643635) is 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12.
What is the InChIKey of 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is RJMSXGGKFQSKSO-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34FNO5S/c1-20-23(10-8-22-9-12-27-24(17-31(35)36)19-39-30(27)16-22)6-4-7-26(20)32-21(2)34(14-5-15-40(3,37)38)29-13-11-25(33)18-28(29)32/h4,6-7,9,11-13,16,18,24H,5,8,10,14-15,17,19H2,1-3H3,(H,35,36)/t24-/m1/s1.
What are the key properties of 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 563.69 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[2-[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 160643635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).