2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C21H23N3O5S — CID 90444614

IUPAC2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-12-23(30(27,28)16-9-7-15(29-2)8-10-16)13-20(14)24-19-6-4-3-5-17(19)18(22-24)11-21(25)26/h3-10,14,20H,11-13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1
InChIKeyXXWWDNOEZKKRIL-VLIAUNLRSA-N
MW429.50 g/mol
LogP2.55
Rot. Bonds6

About 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444614) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444614
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-12-23(30(27,28)16-9-7-15(29-2)8-10-16)13-20(14)24-19-6-4-3-5-17(19)18(22-24)11-21(25)26/h3-10,14,20H,11-13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1
InChIKeyXXWWDNOEZKKRIL-VLIAUNLRSA-N
XLogP2.55
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
CID 130305657
2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 130305536
2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305773
2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305628
2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
CID 90274144
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
2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274093
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 90274103
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444694

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444614) is 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)cc1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is XXWWDNOEZKKRIL-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-12-23(30(27,28)16-9-7-15(29-2)8-10-16)13-20(14)24-19-6-4-3-5-17(19)18(22-24)11-21(25)26/h3-10,14,20H,11-13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 2.55, 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-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).