2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C28H33N3O5S — CID 130305266

IUPAC2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)cc(C3CCCC3)c2O1
InChIInChI=1S/C28H33N3O5S/c1-17-15-30(16-26(17)31-25-10-6-5-9-22(25)24(29-31)14-27(32)33)37(34,35)21-12-20-11-18(2)36-28(20)23(13-21)19-7-3-4-8-19/h5-6,9-10,12-13,17-19,26H,3-4,7-8,11,14-16H2,1-2H3,(H,32,33)/t17-,18?,26+/m1/s1
InChIKeyMALZBUBWPHJBFE-BHXRTPDVSA-N
MW523.66 g/mol
LogP4.53
Rot. Bonds6

About 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305266) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305266
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)cc(C3CCCC3)c2O1
InChIInChI=1S/C28H33N3O5S/c1-17-15-30(16-26(17)31-25-10-6-5-9-22(25)24(29-31)14-27(32)33)37(34,35)21-12-20-11-18(2)36-28(20)23(13-21)19-7-3-4-8-19/h5-6,9-10,12-13,17-19,26H,3-4,7-8,11,14-16H2,1-2H3,(H,32,33)/t17-,18?,26+/m1/s1
InChIKeyMALZBUBWPHJBFE-BHXRTPDVSA-N
XLogP4.53
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305266) is 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC1Cc2cc(S(=O)(=O)N3C[C@@H](C)[C@@H](n4nc(CC(=O)O)c5ccccc54)C3)cc(C3CCCC3)c2O1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is MALZBUBWPHJBFE-BHXRTPDVSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-17-15-30(16-26(17)31-25-10-6-5-9-22(25)24(29-31)14-27(32)33)37(34,35)21-12-20-11-18(2)36-28(20)23(13-21)19-7-3-4-8-19/h5-6,9-10,12-13,17-19,26H,3-4,7-8,11,14-16H2,1-2H3,(H,32,33)/t17-,18?,26+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 523.66 g/mol, XLogP of 4.53, 6 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-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).