N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride

C76H82Cl2F5N7O7S2 — CID 157315463

About N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride

N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride (PubChem CID 157315463) has the molecular formula C76H82Cl2F5N7O7S2 and a molecular weight of 1435.56 g/mol. Its IUPAC name is N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride.

Molecular Properties

• Compound Name: N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride
• PubChem CID: 157315463
• Molecular Formula: C76H82Cl2F5N7O7S2
• Molecular Weight: 1435.56 g/mol
• Exact Mass: 1433.50
• IUPAC Name: N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride
• SMILES: C.CCn1c(C)c(C2CC3(C2)CN(C(=O)c2ccc4ccccc4n2)C3)c2cc(F)ccc21.CCn1c(C)c(C2CC3CC(NS(=O)(=O)c4ccc(F)cc4)CC3C2)c2cc(F)ccc21.Cc1c(C2CC3(C2)CN(S(=O)(=O)c2ccc(F)cc2)C3)c2cc(F)ccc2n1CC(=O)O.Cl.Cl
• InChI: InChI=1S/C27H26FN3O.C25H28F2N2O2S.C23H22F2N2O4S.CH4.2ClH/c1-3-31-17(2)25(21-12-20(28)9-11-24(21)31)19-13-27(14-19)15-30(16-27)26(32)23-10-8-18-6-4-5-7-22(18)29-23;1-3-29-15(2)25(23-14-20(27)6-9-24(23)29)18-10-16-12-21(13-17(16)11-18)28-32(30,31)22-7-4-19(26)5-8-22;1-14-22(19-8-17(25)4-7-20(19)27(14)11-21(28)29)15-9-23(10-15)12-26(13-23)32(30,31)18-5-2-16(24)3-6-18;;;/h4-12,19H,3,13-16H2,1-2H3;4-9,14,16-18,21,28H,3,10-13H2,1-2H3;2-8,15H,9-13H2,1H3,(H,28,29);1H4;2*1H
• InChIKey: KAVXFAXLZMQASI-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 168.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.56
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride?

The IUPAC name of N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride (CID 157315463) is N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride.

What is the SMILES notation for N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride?

The canonical SMILES for N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride is C.CCn1c(C)c(C2CC3(C2)CN(C(=O)c2ccc4ccccc4n2)C3)c2cc(F)ccc21.CCn1c(C)c(C2CC3CC(NS(=O)(=O)c4ccc(F)cc4)CC3C2)c2cc(F)ccc21.Cc1c(C2CC3(C2)CN(S(=O)(=O)c2ccc(F)cc2)C3)c2cc(F)ccc2n1CC(=O)O.Cl.Cl.

What is the InChIKey of N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride?

The InChIKey is KAVXFAXLZMQASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O.C25H28F2N2O2S.C23H22F2N2O4S.CH4.2ClH/c1-3-31-17(2)25(21-12-20(28)9-11-24(21)31)19-13-27(14-19)15-30(16-27)26(32)23-10-8-18-6-4-5-7-22(18)29-23;1-3-29-15(2)25(23-14-20(27)6-9-24(23)29)18-10-16-12-21(13-17(16)11-18)28-32(30,31)22-7-4-19(26)5-8-22;1-14-22(19-8-17(25)4-7-20(19)27(14)11-21(28)29)15-9-23(10-15)12-26(13-23)32(30,31)18-5-2-16(24)3-6-18;;;/h4-12,19H,3,13-16H2,1-2H3;4-9,14,16-18,21,28H,3,10-13H2,1-2H3;2-8,15H,9-13H2,1H3,(H,28,29);1H4;2*1H.

What are the key properties of N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride?

N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride has a molecular weight of 1435.56 g/mol, XLogP of 16.54, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluorobenzenesulfonamide;[6-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-quinolin-2-ylmethanone;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]-2-methylindol-1-yl]acetic acid;methane;dihydrochloride is sourced from PubChem (CID 157315463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).