1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C102H120ClF3N8O12 — CID 158163593

IUPAC1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(Cl)ccc12.CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/2C27H29FN2O3.C24H31ClN2O3.C24H31FN2O3/c28-21-10-6-11-22-26(21)20(16-29-22)19(17-7-2-1-3-8-17)15-25(31)30-23-12-5-4-9-18(23)13-14-24(30)27(32)33;28-19-11-12-20-22(16-29-23(20)14-19)21(17-6-2-1-3-7-17)15-26(31)30-24-9-5-4-8-18(24)10-13-25(30)27(32)33;2*1-14(2)19(20-13-26-21-11-15(25)7-8-16(20)21)12-23(28)27-10-9-18(24(29)30)17-5-3-4-6-22(17)27/h1-3,6-8,10-11,16,18-19,23-24,29H,4-5,9,12-15H2,(H,32,33);1-3,6-7,11-12,14,16,18,21,24-25,29H,4-5,8-10,13,15H2,(H,32,33);2*7-8,11,13-14,17-19,22,26H,3-6,9-10,12H2,1-2H3,(H,29,30)
InChIKeyFWOLDGXQPAIISK-UHFFFAOYSA-N
MW1742.57 g/mol
LogP21.30
Rot. Bonds20

About 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 158163593) has the molecular formula C102H120ClF3N8O12 and a molecular weight of 1742.57 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID158163593
Molecular FormulaC102H120ClF3N8O12
Molecular Weight1742.57 g/mol
Exact Mass1740.87
IUPAC Name1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(Cl)ccc12.CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/2C27H29FN2O3.C24H31ClN2O3.C24H31FN2O3/c28-21-10-6-11-22-26(21)20(16-29-22)19(17-7-2-1-3-8-17)15-25(31)30-23-12-5-4-9-18(23)13-14-24(30)27(32)33;28-19-11-12-20-22(16-29-23(20)14-19)21(17-6-2-1-3-7-17)15-26(31)30-24-9-5-4-8-18(24)10-13-25(30)27(32)33;2*1-14(2)19(20-13-26-21-11-15(25)7-8-16(20)21)12-23(28)27-10-9-18(24(29)30)17-5-3-4-6-22(17)27/h1-3,6-8,10-11,16,18-19,23-24,29H,4-5,9,12-15H2,(H,32,33);1-3,6-7,11-12,14,16,18,21,24-25,29H,4-5,8-10,13,15H2,(H,32,33);2*7-8,11,13-14,17-19,22,26H,3-6,9-10,12H2,1-2H3,(H,29,30)
InChIKeyFWOLDGXQPAIISK-UHFFFAOYSA-N
XLogP21.30
TPSA293.60 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.57
LogP ≤ 521.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 158163593) is 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(Cl)ccc12.CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cc(F)ccc12.O=C(O)C1CCC2CCCCC2N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is FWOLDGXQPAIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29FN2O3.C24H31ClN2O3.C24H31FN2O3/c28-21-10-6-11-22-26(21)20(16-29-22)19(17-7-2-1-3-8-17)15-25(31)30-23-12-5-4-9-18(23)13-14-24(30)27(32)33;28-19-11-12-20-22(16-29-23(20)14-19)21(17-6-2-1-3-7-17)15-26(31)30-24-9-5-4-8-18(24)10-13-25(30)27(32)33;2*1-14(2)19(20-13-26-21-11-15(25)7-8-16(20)21)12-23(28)27-10-9-18(24(29)30)17-5-3-4-6-22(17)27/h1-3,6-8,10-11,16,18-19,23-24,29H,4-5,9,12-15H2,(H,32,33);1-3,6-7,11-12,14,16,18,21,24-25,29H,4-5,8-10,13,15H2,(H,32,33);2*7-8,11,13-14,17-19,22,26H,3-6,9-10,12H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 1742.57 g/mol, XLogP of 21.30, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 158163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).