2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile

2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile (PubChem CID 159662466) has the molecular formula C121H135Cl4FN12O14S and a molecular weight of 2174.36 g/mol. Its IUPAC name is 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name	2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile
PubChem CID	159662466
Molecular Formula	C121H135Cl4FN12O14S
Molecular Weight	2174.36 g/mol
Exact Mass	2170.87
IUPAC Name	2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile
SMILES	CC(CC(=O)N1C2CC3CC1CC(C(=O)Nc1ccc(F)cc1)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C#N)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Oc3ccc(Cl)cc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12
InChI	InChI=1S/C28H29ClFN3O2.C27H29ClN2O3.C22H27ClN2O4S.C22H25ClN2O3.C22H25N3O2/c1-16(22-15-31-24-4-2-3-23(29)26(22)24)9-25(34)33-20-10-17-11-21(33)14-28(12-17,13-20)27(35)32-19-7-5-18(30)6-8-19;1-16(9-25(31)30-19-10-17-11-20(30)14-27(32,12-17)13-19)22-15-29-23-3-2-4-24(26(22)23)33-21-7-5-18(28)6-8-21;1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;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(18-12-24-19-4-2-3-15(11-23)21(18)19)5-20(26)25-16-6-14-7-17(25)10-22(27,8-14)9-16/h2-8,15-17,20-21,31H,9-14H2,1H3,(H,32,35);2-8,15-17,19-20,29,32H,9-14H2,1H3;3-5,12-16,27H,6-11H2,1-2H3;2-4,11-15,24H,5-10H2,1H3,(H,27,28);2-4,12-14,16-17,24,27H,5-10H2,1H3
InChIKey	MSZJJWPILVIIMJ-UHFFFAOYSA-N
XLogP	23.76
TPSA	363.89 Å²
H-Bond Donors	9
H-Bond Acceptors	15
Rotatable Bonds	21
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.36
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Analyze 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?

The IUPAC name of 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile (CID 159662466) is 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile.

What is the SMILES notation for 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?

The canonical SMILES for 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile is CC(CC(=O)N1C2CC3CC1CC(C(=O)Nc1ccc(F)cc1)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C#N)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Oc3ccc(Cl)cc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12.

What is the InChIKey of 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?

The InChIKey is MSZJJWPILVIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2.C27H29ClN2O3.C22H27ClN2O4S.C22H25ClN2O3.C22H25N3O2/c1-16(22-15-31-24-4-2-3-23(29)26(22)24)9-25(34)33-20-10-17-11-21(33)14-28(12-17,13-20)27(35)32-19-7-5-18(30)6-8-19;1-16(9-25(31)30-19-10-17-11-20(30)14-27(32,12-17)13-19)22-15-29-23-3-2-4-24(26(22)23)33-21-7-5-18(28)6-8-21;1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;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(18-12-24-19-4-2-3-15(11-23)21(18)19)5-20(26)25-16-6-14-7-17(25)10-22(27,8-14)9-16/h2-8,15-17,20-21,31H,9-14H2,1H3,(H,32,35);2-8,15-17,19-20,29,32H,9-14H2,1H3;3-5,12-16,27H,6-11H2,1-2H3;2-4,11-15,24H,5-10H2,1H3,(H,27,28);2-4,12-14,16-17,24,27H,5-10H2,1H3.

What are the key properties of 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?

Where does this data come from?

All data for 2-[3-(4-chloro-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]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 159662466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).