2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid

C24H27N3O7S — CID 90444576

About 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid (PubChem CID 90444576) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
• PubChem CID: 90444576
• Molecular Formula: C24H27N3O7S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cc5c(cc43)OCO5)C2)cc1
• InChI: InChI=1S/C24H27N3O7S/c1-14(2)34-16-4-6-17(7-5-16)35(30,31)26-11-15(3)21(12-26)27-20-10-23-22(32-13-33-23)8-18(20)19(25-27)9-24(28)29/h4-8,10,14-15,21H,9,11-13H2,1-3H3,(H,28,29)/t15-,21+/m1/s1
• InChIKey: UDOSTMQWCCZDPY-VFNWGFHPSA-N
• XLogP: 3.06
• TPSA: 120.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid (CID 90444576) is 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cc5c(cc43)OCO5)C2)cc1.

What is the InChIKey of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?

The InChIKey is UDOSTMQWCCZDPY-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-14(2)34-16-4-6-17(7-5-16)35(30,31)26-11-15(3)21(12-26)27-20-10-23-22(32-13-33-23)8-18(20)19(25-27)9-24(28)29/h4-8,10,14-15,21H,9,11-13H2,1-3H3,(H,28,29)/t15-,21+/m1/s1.

What are the key properties of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid?

2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid has a molecular weight of 501.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).