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

C20H27N3O4S — CID 90444626

IUPAC2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)C2CCCCC2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C20H27N3O4S/c1-14-12-22(28(26,27)15-7-3-2-4-8-15)13-19(14)23-18-10-6-5-9-16(18)17(21-23)11-20(24)25/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3,(H,24,25)/t14-,19+/m1/s1
InChIKeyVXCFGLKYMUJCJP-KUHUBIRLSA-N
MW405.52 g/mol
LogP2.82
Rot. Bonds5

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

2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444626) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444626
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)C2CCCCC2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21
InChIInChI=1S/C20H27N3O4S/c1-14-12-22(28(26,27)15-7-3-2-4-8-15)13-19(14)23-18-10-6-5-9-16(18)17(21-23)11-20(24)25/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3,(H,24,25)/t14-,19+/m1/s1
InChIKeyVXCFGLKYMUJCJP-KUHUBIRLSA-N
XLogP2.82
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444626) is 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is C[C@@H]1CN(S(=O)(=O)C2CCCCC2)C[C@@H]1n1nc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VXCFGLKYMUJCJP-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14-12-22(28(26,27)15-7-3-2-4-8-15)13-19(14)23-18-10-6-5-9-16(18)17(21-23)11-20(24)25/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3,(H,24,25)/t14-,19+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-cyclohexylsulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).