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

C31H35FN2O5S — CID 70824873

IUPAC2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1C1c2cc(F)ccc2N(CCCS(C)(=O)=O)C1C
InChIInChI=1S/C31H35FN2O5S/c1-19-21(17-33-24-9-10-26-22(14-30(35)36)18-39-29(26)16-24)6-4-7-25(19)31-20(2)34(12-5-13-40(3,37)38)28-11-8-23(32)15-27(28)31/h4,6-11,15-16,20,22,31,33H,5,12-14,17-18H2,1-3H3,(H,35,36)/t20?,22-,31?/m1/s1
InChIKeyBCNYBTHXVRZGPD-RBZYBBDUSA-N
MW566.70 g/mol
LogP5.47
Rot. Bonds10

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

2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 70824873) has the molecular formula C31H35FN2O5S and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID70824873
Molecular FormulaC31H35FN2O5S
Molecular Weight566.70 g/mol
Exact Mass566.23
IUPAC Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1C1c2cc(F)ccc2N(CCCS(C)(=O)=O)C1C
InChIInChI=1S/C31H35FN2O5S/c1-19-21(17-33-24-9-10-26-22(14-30(35)36)18-39-29(26)16-24)6-4-7-25(19)31-20(2)34(12-5-13-40(3,37)38)28-11-8-23(32)15-27(28)31/h4,6-11,15-16,20,22,31,33H,5,12-14,17-18H2,1-3H3,(H,35,36)/t20?,22-,31?/m1/s1
InChIKeyBCNYBTHXVRZGPD-RBZYBBDUSA-N
XLogP5.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-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-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 70824873) is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1C1c2cc(F)ccc2N(CCCS(C)(=O)=O)C1C.
What is the InChIKey of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BCNYBTHXVRZGPD-RBZYBBDUSA-N. The full InChI is InChI=1S/C31H35FN2O5S/c1-19-21(17-33-24-9-10-26-22(14-30(35)36)18-39-29(26)16-24)6-4-7-25(19)31-20(2)34(12-5-13-40(3,37)38)28-11-8-23(32)15-27(28)31/h4,6-11,15-16,20,22,31,33H,5,12-14,17-18H2,1-3H3,(H,35,36)/t20?,22-,31?/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 566.70 g/mol, XLogP of 5.47, 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)-2,3-dihydroindol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 70824873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).