2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C29H37N3O6S — CID 130305457

IUPAC2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CC3CCCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(CCO)c1
InChIInChI=1S/C29H37N3O6S/c1-2-38-23-11-12-28(21(16-23)13-14-33)39(36,37)31-18-22(15-20-7-3-4-8-20)27(19-31)32-26-10-6-5-9-24(26)25(30-32)17-29(34)35/h5-6,9-12,16,20,22,27,33H,2-4,7-8,13-15,17-19H2,1H3,(H,34,35)/t22-,27+/m1/s1
InChIKeyVLLWWDORZZNMJQ-AMGIVPHBSA-N
MW555.70 g/mol
LogP4.04
Rot. Bonds11

About 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305457) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305457
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Name2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CC3CCCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(CCO)c1
InChIInChI=1S/C29H37N3O6S/c1-2-38-23-11-12-28(21(16-23)13-14-33)39(36,37)31-18-22(15-20-7-3-4-8-20)27(19-31)32-26-10-6-5-9-24(26)25(30-32)17-29(34)35/h5-6,9-12,16,20,22,27,33H,2-4,7-8,13-15,17-19H2,1H3,(H,34,35)/t22-,27+/m1/s1
InChIKeyVLLWWDORZZNMJQ-AMGIVPHBSA-N
XLogP4.04
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305457) is 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](CC3CCCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(CCO)c1.
What is the InChIKey of 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VLLWWDORZZNMJQ-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-2-38-23-11-12-28(21(16-23)13-14-33)39(36,37)31-18-22(15-20-7-3-4-8-20)27(19-31)32-26-10-6-5-9-24(26)25(30-32)17-29(34)35/h5-6,9-12,16,20,22,27,33H,2-4,7-8,13-15,17-19H2,1H3,(H,34,35)/t22-,27+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 555.70 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).