1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C107H124N8O12S — CID 158303587

About 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 158303587) has the molecular formula C107H124N8O12S and a molecular weight of 1746.28 g/mol. Its IUPAC name is 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• PubChem CID: 158303587
• Molecular Formula: C107H124N8O12S
• Molecular Weight: 1746.28 g/mol
• Exact Mass: 1744.91
• IUPAC Name: 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• SMILES: O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(-c3ccccc3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(-c3cccs3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(C3CCC3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(C3CCCC3)c12
• InChI: InChI=1S/C28H30N2O3.C27H34N2O3.C26H28N2O3S.C26H32N2O3/c31-27(30-14-6-11-19-20(28(32)33)10-5-13-25(19)30)22-15-21(22)23-16-29-24-12-4-9-18(26(23)24)17-7-2-1-3-8-17;30-26(29-13-5-10-18-19(27(31)32)9-4-12-24(18)29)21-14-20(21)22-15-28-23-11-3-8-17(25(22)23)16-6-1-2-7-16;29-25(28-11-3-7-15-16(26(30)31)5-2-9-22(15)28)19-13-18(19)20-14-27-21-8-1-6-17(24(20)21)23-10-4-12-32-23;29-25(28-12-4-9-17-18(26(30)31)8-3-11-23(17)28)20-13-19(20)21-14-27-22-10-2-7-16(24(21)22)15-5-1-6-15/h1-4,7-9,12,16,19-22,25,29H,5-6,10-11,13-15H2,(H,32,33);3,8,11,15-16,18-21,24,28H,1-2,4-7,9-10,12-14H2,(H,31,32);1,4,6,8,10,12,14-16,18-19,22,27H,2-3,5,7,9,11,13H2,(H,30,31);2,7,10,14-15,17-20,23,27H,1,3-6,8-9,11-13H2,(H,30,31)
• InChIKey: GMUHXGGVJILXAA-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 293.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.28
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The IUPAC name of 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 158303587) is 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

What is the SMILES notation for 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The canonical SMILES for 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(-c3ccccc3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(-c3cccs3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(C3CCC3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C1CC1c1c[nH]c2cccc(C3CCCC3)c12.

What is the InChIKey of 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The InChIKey is GMUHXGGVJILXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3.C27H34N2O3.C26H28N2O3S.C26H32N2O3/c31-27(30-14-6-11-19-20(28(32)33)10-5-13-25(19)30)22-15-21(22)23-16-29-24-12-4-9-18(26(23)24)17-7-2-1-3-8-17;30-26(29-13-5-10-18-19(27(31)32)9-4-12-24(18)29)21-14-20(21)22-15-28-23-11-3-8-17(25(22)23)16-6-1-2-7-16;29-25(28-11-3-7-15-16(26(30)31)5-2-9-22(15)28)19-13-18(19)20-14-27-21-8-1-6-17(24(20)21)23-10-4-12-32-23;29-25(28-12-4-9-17-18(26(30)31)8-3-11-23(17)28)20-13-19(20)21-14-27-22-10-2-7-16(24(21)22)15-5-1-6-15/h1-4,7-9,12,16,19-22,25,29H,5-6,10-11,13-15H2,(H,32,33);3,8,11,15-16,18-21,24,28H,1-2,4-7,9-10,12-14H2,(H,31,32);1,4,6,8,10,12,14-16,18-19,22,27H,2-3,5,7,9,11,13H2,(H,30,31);2,7,10,14-15,17-20,23,27H,1,3-6,8-9,11-13H2,(H,30,31).

What are the key properties of 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 1746.28 g/mol, XLogP of 21.37, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-cyclobutyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-cyclopentyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-phenyl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-(4-thiophen-2-yl-1H-indol-3-yl)cyclopropanecarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 158303587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).