2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride

C93H97ClF4N10O15S3 — CID 158522248

About 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride

2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 158522248) has the molecular formula C93H97ClF4N10O15S3 and a molecular weight of 1802.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride
• PubChem CID: 158522248
• Molecular Formula: C93H97ClF4N10O15S3
• Molecular Weight: 1802.50 g/mol
• Exact Mass: 1800.59
• IUPAC Name: 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride
• SMILES: Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1.Cl
• InChI: InChI=1S/C24H21FN4O3.3C23H25FN2O4S.ClH/c1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19;2*1-15-3-6-19(7-4-15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)21-8-5-18(24)13-20(21)23;1-15-5-8-19(9-6-15)31(29,30)25-11-3-4-17(13-25)23-16(2)26(14-22(27)28)21-10-7-18(24)12-20(21)23;/h2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31);2*3-8,13,17H,9-12,14H2,1-2H3,(H,27,28);5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,27,28);1H
• InChIKey: VXKOHASDUJKWNH-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 335.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.50
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride (CID 158522248) is 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride is Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1.Cl.

What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride?

The InChIKey is VXKOHASDUJKWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3.3C23H25FN2O4S.ClH/c1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19;2*1-15-3-6-19(7-4-15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)21-8-5-18(24)13-20(21)23;1-15-5-8-19(9-6-15)31(29,30)25-11-3-4-17(13-25)23-16(2)26(14-22(27)28)21-10-7-18(24)12-20(21)23;/h2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31);2*3-8,13,17H,9-12,14H2,1-2H3,(H,27,28);5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,27,28);1H.

What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride?

2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride has a molecular weight of 1802.50 g/mol, XLogP of 16.36, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 158522248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).