2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C22H21N3O5S — CID 90444598

IUPAC2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H21N3O5S/c1-14-12-24(31(28,29)16-6-7-21-15(10-16)8-9-30-21)13-20(14)25-19-5-3-2-4-17(19)18(23-25)11-22(26)27/h2-10,14,20H,11-13H2,1H3,(H,26,27)/t14-,20+/m1/s1
InChIKeyVMZJWFSKFUOQQG-VLIAUNLRSA-N
MW439.49 g/mol
LogP3.29
Rot. Bonds5

About 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444598) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444598
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H21N3O5S/c1-14-12-24(31(28,29)16-6-7-21-15(10-16)8-9-30-21)13-20(14)25-19-5-3-2-4-17(19)18(23-25)11-22(26)27/h2-10,14,20H,11-13H2,1H3,(H,26,27)/t14-,20+/m1/s1
InChIKeyVMZJWFSKFUOQQG-VLIAUNLRSA-N
XLogP3.29
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444598) is 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is C[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VMZJWFSKFUOQQG-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-12-24(31(28,29)16-6-7-21-15(10-16)8-9-30-21)13-20(14)25-19-5-3-2-4-17(19)18(23-25)11-22(26)27/h2-10,14,20H,11-13H2,1H3,(H,26,27)/t14-,20+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).