2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride

C83H86Cl2F4N8O9S — CID 157260048

About 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride

2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride (PubChem CID 157260048) has the molecular formula C83H86Cl2F4N8O9S and a molecular weight of 1518.61 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride.

Molecular Properties

• Compound Name: 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride
• PubChem CID: 157260048
• Molecular Formula: C83H86Cl2F4N8O9S
• Molecular Weight: 1518.61 g/mol
• Exact Mass: 1516.56
• IUPAC Name: 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride
• SMILES: C.C=C(NC1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1)c1ccc2ccccc2n1.Cc1c(C2CC3CN(C(=O)c4ccc5ccccc5n4)CC3C2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC3CN(S(=O)(=O)c4ccc(F)cc4)CC3C2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl
• InChI: InChI=1S/C30H30FN3O2.C28H26FN3O3.C24H24F2N2O4S.CH4.2ClH/c1-17(26-9-7-19-5-3-4-6-27(19)33-26)32-24-13-20-11-22(12-21(20)14-24)30-18(2)34(16-29(35)36)28-10-8-23(31)15-25(28)30;1-16-27(22-12-21(29)7-9-25(22)32(16)15-26(33)34)18-10-19-13-31(14-20(19)11-18)28(35)24-8-6-17-4-2-3-5-23(17)30-24;1-14-24(21-10-19(26)4-7-22(21)28(14)13-23(29)30)15-8-16-11-27(12-17(16)9-15)33(31,32)20-5-2-18(25)3-6-20;;;/h3-10,15,20-22,24,32H,1,11-14,16H2,2H3,(H,35,36);2-9,12,18-20H,10-11,13-15H2,1H3,(H,33,34);2-7,10,15-17H,8-9,11-13H2,1H3,(H,29,30);1H4;2*1H
• InChIKey: VQQJBPRRAWGHOF-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 222.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.61
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride?

The IUPAC name of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride (CID 157260048) is 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride.

What is the SMILES notation for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride?

The canonical SMILES for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride is C.C=C(NC1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1)c1ccc2ccccc2n1.Cc1c(C2CC3CN(C(=O)c4ccc5ccccc5n4)CC3C2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC3CN(S(=O)(=O)c4ccc(F)cc4)CC3C2)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.

What is the InChIKey of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride?

The InChIKey is VQQJBPRRAWGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2.C28H26FN3O3.C24H24F2N2O4S.CH4.2ClH/c1-17(26-9-7-19-5-3-4-6-27(19)33-26)32-24-13-20-11-22(12-21(20)14-24)30-18(2)34(16-29(35)36)28-10-8-23(31)15-25(28)30;1-16-27(22-12-21(29)7-9-25(22)32(16)15-26(33)34)18-10-19-13-31(14-20(19)11-18)28(35)24-8-6-17-4-2-3-5-23(17)30-24;1-14-24(21-10-19(26)4-7-22(21)28(14)13-23(29)30)15-8-16-11-27(12-17(16)9-15)33(31,32)20-5-2-18(25)3-6-20;;;/h3-10,15,20-22,24,32H,1,11-14,16H2,2H3,(H,35,36);2-9,12,18-20H,10-11,13-15H2,1H3,(H,33,34);2-7,10,15-17H,8-9,11-13H2,1H3,(H,29,30);1H4;2*1H.

What are the key properties of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride?

2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride has a molecular weight of 1518.61 g/mol, XLogP of 16.85, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;methane;dihydrochloride is sourced from PubChem (CID 157260048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).