(1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C67H75Cl3F3N13O3 — CID 159709478

About (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 159709478) has the molecular formula C67H75Cl3F3N13O3 and a molecular weight of 1273.78 g/mol. Its IUPAC name is (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 159709478
• Molecular Formula: C67H75Cl3F3N13O3
• Molecular Weight: 1273.78 g/mol
• Exact Mass: 1271.51
• IUPAC Name: (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: CC(=O)NCC1(C)CN(c2cc(Cl)cc3[nH]ccc23)C1.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(C(F)(F)F)cc3[nH]ccc13)C2.CNC(=O)c1ccc(N2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.Clc1cc(N2C[C@H]3CC[C@@H](C2)NC3)c2cc[nH]c2c1
• InChI: InChI=1S/C20H21ClN4O.C17H18F3N3O.C15H18ClN3O.C15H18ClN3/c1-22-20(26)14-2-4-16(5-3-14)24-8-10-25(11-9-24)19-13-15(21)12-18-17(19)6-7-23-18;1-22-12-3-2-10(16(22)24)8-23(9-12)15-7-11(17(18,19)20)6-14-13(15)4-5-21-14;1-10(20)18-7-15(2)8-19(9-15)14-6-11(16)5-13-12(14)3-4-17-13;16-11-5-14-13(3-4-17-14)15(6-11)19-8-10-1-2-12(9-19)18-7-10/h2-7,12-13,23H,8-11H2,1H3,(H,22,26);4-7,10,12,21H,2-3,8-9H2,1H3;3-6,17H,7-9H2,1-2H3,(H,18,20);3-6,10,12,17-18H,1-2,7-9H2/t;10-,12+;;10-,12-/m.1.0/s1
• InChIKey: MYQKJUQAXBQCPZ-QLGIMZAHSA-N
• XLogP: 12.54
• TPSA: 169.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.78
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 159709478) is (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(=O)NCC1(C)CN(c2cc(Cl)cc3[nH]ccc23)C1.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(C(F)(F)F)cc3[nH]ccc13)C2.CNC(=O)c1ccc(N2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.Clc1cc(N2C[C@H]3CC[C@@H](C2)NC3)c2cc[nH]c2c1.

What is the InChIKey of (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is MYQKJUQAXBQCPZ-QLGIMZAHSA-N. The full InChI is InChI=1S/C20H21ClN4O.C17H18F3N3O.C15H18ClN3O.C15H18ClN3/c1-22-20(26)14-2-4-16(5-3-14)24-8-10-25(11-9-24)19-13-15(21)12-18-17(19)6-7-23-18;1-22-12-3-2-10(16(22)24)8-23(9-12)15-7-11(17(18,19)20)6-14-13(15)4-5-21-14;1-10(20)18-7-15(2)8-19(9-15)14-6-11(16)5-13-12(14)3-4-17-13;16-11-5-14-13(3-4-17-14)15(6-11)19-8-10-1-2-12(9-19)18-7-10/h2-7,12-13,23H,8-11H2,1H3,(H,22,26);4-7,10,12,21H,2-3,8-9H2,1H3;3-6,17H,7-9H2,1-2H3,(H,18,20);3-6,10,12,17-18H,1-2,7-9H2/t;10-,12+;;10-,12-/m.1.0/s1.

What are the key properties of (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 1273.78 g/mol, XLogP of 12.54, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-(6-chloro-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonane;N-[[1-(6-chloro-1H-indol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 159709478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).