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

C32H35FN2O5S — CID 67129170

IUPAC2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C32H35FN2O5S/c1-19-22(17-34-24-10-11-26-28(20(2)32(36)37)18-40-30(26)16-24)7-5-8-25(19)31-21(3)35(13-6-14-41(4,38)39)29-12-9-23(33)15-27(29)31/h5,7-12,15-16,20,28,34H,6,13-14,17-18H2,1-4H3,(H,36,37)/t20?,28-/m0/s1
InChIKeyKDDOBAKZLCLBAM-GPIXMLASSA-N
MW578.71 g/mol
LogP6.31
Rot. Bonds10

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

2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 67129170) has the molecular formula C32H35FN2O5S and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID67129170
Molecular FormulaC32H35FN2O5S
Molecular Weight578.71 g/mol
Exact Mass578.23
IUPAC Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C32H35FN2O5S/c1-19-22(17-34-24-10-11-26-28(20(2)32(36)37)18-40-30(26)16-24)7-5-8-25(19)31-21(3)35(13-6-14-41(4,38)39)29-12-9-23(33)15-27(29)31/h5,7-12,15-16,20,28,34H,6,13-14,17-18H2,1-4H3,(H,36,37)/t20?,28-/m0/s1
InChIKeyKDDOBAKZLCLBAM-GPIXMLASSA-N
XLogP6.31
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 67129170) is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is Cc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12.
What is the InChIKey of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is KDDOBAKZLCLBAM-GPIXMLASSA-N. The full InChI is InChI=1S/C32H35FN2O5S/c1-19-22(17-34-24-10-11-26-28(20(2)32(36)37)18-40-30(26)16-24)7-5-8-25(19)31-21(3)35(13-6-14-41(4,38)39)29-12-9-23(33)15-27(29)31/h5,7-12,15-16,20,28,34H,6,13-14,17-18H2,1-4H3,(H,36,37)/t20?,28-/m0/s1.
What are the key properties of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 67129170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).