2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride

C77H76ClF4N9O9S — CID 158923602

About 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride

2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 158923602) has the molecular formula C77H76ClF4N9O9S and a molecular weight of 1415.02 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
• PubChem CID: 158923602
• Molecular Formula: C77H76ClF4N9O9S
• Molecular Weight: 1415.02 g/mol
• Exact Mass: 1413.51
• IUPAC Name: 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
• SMILES: C=S(=O)(c1ccc(F)cc1)N1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl
• InChI: InChI=1S/C26H25FN4O3.C26H24FN3O3.C25H26F2N2O3S.ClH/c1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-25(22-11-20(27)5-8-23(22)29(15)14-24(30)31)16-9-17-12-28(13-18(17)10-16)33(2,32)21-6-3-19(26)4-7-21;/h2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,18H,10-13,15H2,1H3,(H,31,32);3-8,11,16-18H,2,9-10,12-14H2,1H3,(H,30,31);1H
• InChIKey: TYRRUJGXGOTWSX-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 235.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.02
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride (CID 158923602) is 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride is C=S(=O)(c1ccc(F)cc1)N1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.

What is the InChIKey of 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?

The InChIKey is TYRRUJGXGOTWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3.C26H24FN3O3.C25H26F2N2O3S.ClH/c1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-25(22-11-20(27)5-8-23(22)29(15)14-24(30)31)16-9-17-12-28(13-18(17)10-16)33(2,32)21-6-3-19(26)4-7-21;/h2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,18H,10-13,15H2,1H3,(H,31,32);3-8,11,16-18H,2,9-10,12-14H2,1H3,(H,30,31);1H.

What are the key properties of 2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride?

2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride has a molecular weight of 1415.02 g/mol, XLogP of 14.16, 14 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)-methylidene-oxo-λ6-sulfanyl]-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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 158923602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).