2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid

C136H162BrCl3N14O13 — CID 159576226

IUPAC2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Br)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(CO)(C3)C2)c1c[nH]c2cccc(Cl)c12.Cc1[nH]c2cccc(Cl)c2c1C(C)CC(=O)N1C2CC3CC1CC(O)(C3)C2.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12
InChIInChI=1S/C25H31N3O2.C23H28N2O3.C22H25BrN2O3.C22H24ClN3O.2C22H27ClN2O2/c1-14(20-13-27-21-4-2-3-19(23(20)21)16-5-6-16)7-22(29)28-17-8-15-9-18(28)12-25(10-15,11-17)24(26)30;1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28;1-13(17-11-25-19-4-2-3-18(23)21(17)19)5-20(27)26-15-6-14-7-16(26)10-22(8-14,9-15)12-24;1-12(20-13(2)24-18-5-3-4-17(23)21(18)20)6-19(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;1-13(17-11-24-19-4-2-3-18(23)21(17)19)5-20(27)25-15-6-14-7-16(25)10-22(8-14,9-15)12-26/h2-4,13-18,27H,5-12H2,1H3,(H2,26,30);3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28);2-4,11-15,24H,5-10H2,1H3,(H,27,28);2-4,11,13-16,25H,5-10H2,1H3;3-5,12,14-16,24,27H,6-11H2,1-2H3;2-4,11,13-16,24,26H,5-10,12H2,1H3
InChIKeyMILCIGTWPAXJCV-UHFFFAOYSA-N
MW2387.14 g/mol
LogP27.06
Rot. Bonds23

About 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid

2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (PubChem CID 159576226) has the molecular formula C136H162BrCl3N14O13 and a molecular weight of 2387.14 g/mol. Its IUPAC name is 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
PubChem CID159576226
Molecular FormulaC136H162BrCl3N14O13
Molecular Weight2387.14 g/mol
Exact Mass2383.07
IUPAC Name2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Br)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(CO)(C3)C2)c1c[nH]c2cccc(Cl)c12.Cc1[nH]c2cccc(Cl)c2c1C(C)CC(=O)N1C2CC3CC1CC(O)(C3)C2.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12
InChIInChI=1S/C25H31N3O2.C23H28N2O3.C22H25BrN2O3.C22H24ClN3O.2C22H27ClN2O2/c1-14(20-13-27-21-4-2-3-19(23(20)21)16-5-6-16)7-22(29)28-17-8-15-9-18(28)12-25(10-15,11-17)24(26)30;1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28;1-13(17-11-25-19-4-2-3-18(23)21(17)19)5-20(27)26-15-6-14-7-16(26)10-22(8-14,9-15)12-24;1-12(20-13(2)24-18-5-3-4-17(23)21(18)20)6-19(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;1-13(17-11-24-19-4-2-3-18(23)21(17)19)5-20(27)25-15-6-14-7-16(25)10-22(8-14,9-15)12-26/h2-4,13-18,27H,5-12H2,1H3,(H2,26,30);3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28);2-4,11-15,24H,5-10H2,1H3,(H,27,28);2-4,11,13-16,25H,5-10H2,1H3;3-5,12,14-16,24,27H,6-11H2,1-2H3;2-4,11,13-16,24,26H,5-10,12H2,1H3
InChIKeyMILCIGTWPAXJCV-UHFFFAOYSA-N
XLogP27.06
TPSA398.54 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002387.14
LogP ≤ 527.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The IUPAC name of 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (CID 159576226) is 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Br)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(CO)(C3)C2)c1c[nH]c2cccc(Cl)c12.Cc1[nH]c2cccc(Cl)c2c1C(C)CC(=O)N1C2CC3CC1CC(O)(C3)C2.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12.
What is the InChIKey of 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The InChIKey is MILCIGTWPAXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C23H28N2O3.C22H25BrN2O3.C22H24ClN3O.2C22H27ClN2O2/c1-14(20-13-27-21-4-2-3-19(23(20)21)16-5-6-16)7-22(29)28-17-8-15-9-18(28)12-25(10-15,11-17)24(26)30;1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28;1-13(17-11-25-19-4-2-3-18(23)21(17)19)5-20(27)26-15-6-14-7-16(26)10-22(8-14,9-15)12-24;1-12(20-13(2)24-18-5-3-4-17(23)21(18)20)6-19(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;1-13(17-11-24-19-4-2-3-18(23)21(17)19)5-20(27)25-15-6-14-7-16(25)10-22(8-14,9-15)12-26/h2-4,13-18,27H,5-12H2,1H3,(H2,26,30);3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28);2-4,11-15,24H,5-10H2,1H3,(H,27,28);2-4,11,13-16,25H,5-10H2,1H3;3-5,12,14-16,24,27H,6-11H2,1-2H3;2-4,11,13-16,24,26H,5-10,12H2,1H3.
What are the key properties of 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid has a molecular weight of 2387.14 g/mol, XLogP of 27.06, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-chloro-1H-indol-3-yl)-1-[5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one;3-(4-chloro-2-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is sourced from PubChem (CID 159576226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).