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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride

C82H87Cl3F4N8O5S — CID 159297391

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride (PubChem CID 159297391) has the molecular formula C82H87Cl3F4N8O5S and a molecular weight of 1479.07 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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride.

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride
• PubChem CID: 159297391
• Molecular Formula: C82H87Cl3F4N8O5S
• Molecular Weight: 1479.07 g/mol
• Exact Mass: 1476.55
• 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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride
• SMILES: C=C(NC1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1)c1ccc2ccccc2n1.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.Cl.Cl.Cl
• InChI: InChI=1S/C30H30FN3O2.C27H26FN3O.C25H28F2N2O2S.3ClH/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;1-3-31-17(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;;;/h3-10,15,20-22,24,32H,1,11-14,16H2,2H3,(H,35,36);4-12,19H,3,13-16H2,1-2H3;4-9,14,16-18,21,28H,3,10-13H2,1-2H3;3*1H
• InChIKey: XHHQCPZUUJFKQY-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 156.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1479.07
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	3
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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride?

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride (CID 159297391) 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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride.

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride?

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride is C=C(NC1CC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2C1)c1ccc2ccccc2n1.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.Cl.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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride?

The InChIKey is XHHQCPZUUJFKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2.C27H26FN3O.C25H28F2N2O2S.3ClH/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;1-3-31-17(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;;;/h3-10,15,20-22,24,32H,1,11-14,16H2,2H3,(H,35,36);4-12,19H,3,13-16H2,1-2H3;4-9,14,16-18,21,28H,3,10-13H2,1-2H3;3*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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride?

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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride has a molecular weight of 1479.07 g/mol, XLogP of 18.69, 14 rotatable bonds, 3 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-2-methyl-3-[5-(1-quinolin-2-ylethenylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]indol-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 159297391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).