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

C22H21N3O4S2 — CID 90444563

IUPAC2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc3ccccc3s2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H21N3O4S2/c1-14-12-24(31(28,29)22-10-15-6-2-5-9-20(15)30-22)13-19(14)25-18-8-4-3-7-16(18)17(23-25)11-21(26)27/h2-10,14,19H,11-13H2,1H3,(H,26,27)/t14-,19+/m1/s1
InChIKeyVYASCROXVFHAMT-KUHUBIRLSA-N
MW455.56 g/mol
LogP3.76
Rot. Bonds5

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

2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444563) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444563
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc3ccccc3s2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H21N3O4S2/c1-14-12-24(31(28,29)22-10-15-6-2-5-9-20(15)30-22)13-19(14)25-18-8-4-3-7-16(18)17(23-25)11-21(26)27/h2-10,14,19H,11-13H2,1H3,(H,26,27)/t14-,19+/m1/s1
InChIKeyVYASCROXVFHAMT-KUHUBIRLSA-N
XLogP3.76
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.76
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)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444563) is 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3s2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VYASCROXVFHAMT-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14-12-24(31(28,29)22-10-15-6-2-5-9-20(15)30-22)13-19(14)25-18-8-4-3-7-16(18)17(23-25)11-21(26)27/h2-10,14,19H,11-13H2,1H3,(H,26,27)/t14-,19+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 455.56 g/mol, XLogP of 3.76, 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)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).