2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

C23H25N3O5S — CID 90444565

IUPAC2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)ccc2O1
InChIInChI=1S/C23H25N3O5S/c1-14-12-25(32(29,30)17-7-8-22-16(10-17)9-15(2)31-22)13-21(14)26-20-6-4-3-5-18(20)19(24-26)11-23(27)28/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,27,28)/t14-,15?,21+/m1/s1
InChIKeyHAAKIQWPMMVBBI-PVPPDSJLSA-N
MW455.54 g/mol
LogP2.87
Rot. Bonds5

About 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444565) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444565
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)ccc2O1
InChIInChI=1S/C23H25N3O5S/c1-14-12-25(32(29,30)17-7-8-22-16(10-17)9-15(2)31-22)13-21(14)26-20-6-4-3-5-18(20)19(24-26)11-23(27)28/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,27,28)/t14-,15?,21+/m1/s1
InChIKeyHAAKIQWPMMVBBI-PVPPDSJLSA-N
XLogP2.87
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.87
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)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444565) is 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is CC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)ccc2O1.
What is the InChIKey of 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is HAAKIQWPMMVBBI-PVPPDSJLSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-12-25(32(29,30)17-7-8-22-16(10-17)9-15(2)31-22)13-21(14)26-20-6-4-3-5-18(20)19(24-26)11-23(27)28/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,27,28)/t14-,15?,21+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 455.54 g/mol, XLogP of 2.87, 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)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).