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

C19H21N3O5S2 — CID 90274094

IUPAC2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)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)s1
InChIInChI=1S/C19H21N3O5S2/c1-12-10-21(29(25,26)19-8-7-18(27-2)28-19)11-16(12)22-15-6-4-3-5-13(15)14(20-22)9-17(23)24/h3-8,12,16H,9-11H2,1-2H3,(H,23,24)/t12-,16+/m1/s1
InChIKeyJICLWSOXYACFGW-WBMJQRKESA-N
MW435.53 g/mol
LogP2.62
Rot. Bonds6

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

2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274094) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90274094
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)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)s1
InChIInChI=1S/C19H21N3O5S2/c1-12-10-21(29(25,26)19-8-7-18(27-2)28-19)11-16(12)22-15-6-4-3-5-13(15)14(20-22)9-17(23)24/h3-8,12,16H,9-11H2,1-2H3,(H,23,24)/t12-,16+/m1/s1
InChIKeyJICLWSOXYACFGW-WBMJQRKESA-N
XLogP2.62
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.62
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-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274094) is 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)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)s1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is JICLWSOXYACFGW-WBMJQRKESA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-12-10-21(29(25,26)19-8-7-18(27-2)28-19)11-16(12)22-15-6-4-3-5-13(15)14(20-22)9-17(23)24/h3-8,12,16H,9-11H2,1-2H3,(H,23,24)/t12-,16+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 435.53 g/mol, XLogP of 2.62, 6 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-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).