1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)

C151H181ClF3N13O21S — CID 161045848

About 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)

1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid) (PubChem CID 161045848) has the molecular formula C151H181ClF3N13O21S and a molecular weight of 2638.69 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid).

Molecular Properties

• Compound Name: 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)
• PubChem CID: 161045848
• Molecular Formula: C151H181ClF3N13O21S
• Molecular Weight: 2638.69 g/mol
• Exact Mass: 2636.29
• IUPAC Name: 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)
• SMILES: CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ncccc3F)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C2CC2)c2cccc(Cl)c12.COc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12.COc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12
• InChI: InChI=1S/C27H30FN3O3.C27H31FN2O4.C26H29FN2O3S.C25H31ClN2O3.2C23H30N2O4/c1-16(14-24(32)31-13-5-8-17-18(27(33)34)6-3-11-23(17)31)20-15-30-22-10-2-7-19(25(20)22)26-21(28)9-4-12-29-26;1-16(14-25(31)30-13-5-8-17-18(27(32)33)6-3-9-21(17)30)20-15-29(2)22-10-4-7-19(26(20)22)23-11-12-24(28)34-23;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-15(19-14-28(16-10-11-16)22-9-3-7-20(26)24(19)22)13-23(29)27-12-4-6-17-18(25(30)31)5-2-8-21(17)27;2*1-14(17-13-24-18-8-4-10-20(29-2)22(17)18)12-21(26)25-11-5-7-15-16(23(27)28)6-3-9-19(15)25/h2,4,7,9-10,12,15-18,23,30H,3,5-6,8,11,13-14H2,1H3,(H,33,34);4,7,10-12,15-18,21H,3,5-6,8-9,13-14H2,1-2H3,(H,32,33);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,7,9,14-18,21H,2,4-6,8,10-13H2,1H3,(H,30,31);2*4,8,10,13-16,19,24H,3,5-7,9,11-12H2,1-2H3,(H,27,28)
• InChIKey: UBMLAEIYOUCHTO-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 463.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2638.69
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)?

The IUPAC name of 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid) (CID 161045848) is 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid).

What is the SMILES notation for 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)?

The canonical SMILES for 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid) is CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ncccc3F)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C2CC2)c2cccc(Cl)c12.COc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12.COc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12.

What is the InChIKey of 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)?

The InChIKey is UBMLAEIYOUCHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3.C27H31FN2O4.C26H29FN2O3S.C25H31ClN2O3.2C23H30N2O4/c1-16(14-24(32)31-13-5-8-17-18(27(33)34)6-3-11-23(17)31)20-15-30-22-10-2-7-19(25(20)22)26-21(28)9-4-12-29-26;1-16(14-25(31)30-13-5-8-17-18(27(32)33)6-3-9-21(17)30)20-15-29(2)22-10-4-7-19(26(20)22)23-11-12-24(28)34-23;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-15(19-14-28(16-10-11-16)22-9-3-7-20(26)24(19)22)13-23(29)27-12-4-6-17-18(25(30)31)5-2-8-21(17)27;2*1-14(17-13-24-18-8-4-10-20(29-2)22(17)18)12-21(26)25-11-5-7-15-16(23(27)28)6-3-9-19(15)25/h2,4,7,9-10,12,15-18,23,30H,3,5-6,8,11,13-14H2,1H3,(H,33,34);4,7,10-12,15-18,21H,3,5-6,8-9,13-14H2,1-2H3,(H,32,33);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,7,9,14-18,21H,2,4-6,8,10-13H2,1H3,(H,30,31);2*4,8,10,13-16,19,24H,3,5-7,9,11-12H2,1-2H3,(H,27,28).

What are the key properties of 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid)?

1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid) has a molecular weight of 2638.69 g/mol, XLogP of 30.88, 30 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-1-cyclopropylindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3-fluoro-2-pyridinyl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-(4-methoxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid) is sourced from PubChem (CID 161045848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).