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

C20H23N3O5S2 — CID 90444577

IUPAC2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1
InChIInChI=1S/C20H23N3O5S2/c1-3-28-19-8-9-20(29-19)30(26,27)22-11-13(2)17(12-22)23-16-7-5-4-6-14(16)15(21-23)10-18(24)25/h4-9,13,17H,3,10-12H2,1-2H3,(H,24,25)/t13-,17+/m1/s1
InChIKeyQALYWDSBSFKKAX-DYVFJYSZSA-N
MW449.55 g/mol
LogP3.01
Rot. Bonds7

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

2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444577) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444577
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1
InChIInChI=1S/C20H23N3O5S2/c1-3-28-19-8-9-20(29-19)30(26,27)22-11-13(2)17(12-22)23-16-7-5-4-6-14(16)15(21-23)10-18(24)25/h4-9,13,17H,3,10-12H2,1-2H3,(H,24,25)/t13-,17+/m1/s1
InChIKeyQALYWDSBSFKKAX-DYVFJYSZSA-N
XLogP3.01
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444577) is 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)s1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is QALYWDSBSFKKAX-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-3-28-19-8-9-20(29-19)30(26,27)22-11-13(2)17(12-22)23-16-7-5-4-6-14(16)15(21-23)10-18(24)25/h4-9,13,17H,3,10-12H2,1-2H3,(H,24,25)/t13-,17+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).