(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C72H76BrCl2F3N12O5S — CID 159375023

IUPAC(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCC(=O)c1ccc(C2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.CS(=O)(=O)Nc1ccc(N2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.O=C1N[C@H]2CC[C@@H]1CN(c1cc(Br)cc3[nH]ccc13)C2.O=C1N[C@H]2CC[C@@H]1CN(c1cc(C(F)(F)F)cc3[nH]ccc13)C2
InChIInChI=1S/C22H23ClN2O.C19H21ClN4O2S.C16H16F3N3O.C15H16BrN3O/c1-2-22(26)17-5-3-15(4-6-17)16-8-11-25(12-9-16)21-14-18(23)13-20-19(21)7-10-24-20;1-27(25,26)22-15-2-4-16(5-3-15)23-8-10-24(11-9-23)19-13-14(20)12-18-17(19)6-7-21-18;17-16(18,19)10-5-13-12(3-4-20-13)14(6-10)22-7-9-1-2-11(8-22)21-15(9)23;16-10-5-13-12(3-4-17-13)14(6-10)19-7-9-1-2-11(8-19)18-15(9)20/h3-7,10,13-14,16,24H,2,8-9,11-12H2,1H3;2-7,12-13,21-22H,8-11H2,1H3;3-6,9,11,20H,1-2,7-8H2,(H,21,23);3-6,9,11,17H,1-2,7-8H2,(H,18,20)/t;;2*9-,11+/m..11/s1
InChIKeyLKEZZSAXBWYEER-RIIZBYITSA-N
MW1429.35 g/mol
LogP14.86
Rot. Bonds10

About (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 159375023) has the molecular formula C72H76BrCl2F3N12O5S and a molecular weight of 1429.35 g/mol. Its IUPAC name is (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID159375023
Molecular FormulaC72H76BrCl2F3N12O5S
Molecular Weight1429.35 g/mol
Exact Mass1426.43
IUPAC Name(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCC(=O)c1ccc(C2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.CS(=O)(=O)Nc1ccc(N2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.O=C1N[C@H]2CC[C@@H]1CN(c1cc(Br)cc3[nH]ccc13)C2.O=C1N[C@H]2CC[C@@H]1CN(c1cc(C(F)(F)F)cc3[nH]ccc13)C2
InChIInChI=1S/C22H23ClN2O.C19H21ClN4O2S.C16H16F3N3O.C15H16BrN3O/c1-2-22(26)17-5-3-15(4-6-17)16-8-11-25(12-9-16)21-14-18(23)13-20-19(21)7-10-24-20;1-27(25,26)22-15-2-4-16(5-3-15)23-8-10-24(11-9-23)19-13-14(20)12-18-17(19)6-7-21-18;17-16(18,19)10-5-13-12(3-4-20-13)14(6-10)22-7-9-1-2-11(8-22)21-15(9)23;16-10-5-13-12(3-4-17-13)14(6-10)19-7-9-1-2-11(8-19)18-15(9)20/h3-7,10,13-14,16,24H,2,8-9,11-12H2,1H3;2-7,12-13,21-22H,8-11H2,1H3;3-6,9,11,20H,1-2,7-8H2,(H,21,23);3-6,9,11,17H,1-2,7-8H2,(H,18,20)/t;;2*9-,11+/m..11/s1
InChIKeyLKEZZSAXBWYEER-RIIZBYITSA-N
XLogP14.86
TPSA200.80 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.35
LogP ≤ 514.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

1-[4-(6-bromo-1H-indol-4-yl)piperazin-1-yl]ethanone;6-chloro-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)-1H-indole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperazin-1-yl]ethanone
CID 157336861
(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 157657150
1-[4-(6-bromo-1H-indol-4-yl)piperazin-1-yl]ethanone;4-(6-chloro-1H-indol-4-yl)-N-methylpiperazine-1-carboxamide;4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)-1H-indole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperazin-1-yl]ethanone
CID 159148457
(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
(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]phenyl]acetamide;1-[4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 161050385

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 159375023) is (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCC(=O)c1ccc(C2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.CS(=O)(=O)Nc1ccc(N2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)cc1.O=C1N[C@H]2CC[C@@H]1CN(c1cc(Br)cc3[nH]ccc13)C2.O=C1N[C@H]2CC[C@@H]1CN(c1cc(C(F)(F)F)cc3[nH]ccc13)C2.
What is the InChIKey of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LKEZZSAXBWYEER-RIIZBYITSA-N. The full InChI is InChI=1S/C22H23ClN2O.C19H21ClN4O2S.C16H16F3N3O.C15H16BrN3O/c1-2-22(26)17-5-3-15(4-6-17)16-8-11-25(12-9-16)21-14-18(23)13-20-19(21)7-10-24-20;1-27(25,26)22-15-2-4-16(5-3-15)23-8-10-24(11-9-23)19-13-14(20)12-18-17(19)6-7-21-18;17-16(18,19)10-5-13-12(3-4-20-13)14(6-10)22-7-9-1-2-11(8-22)21-15(9)23;16-10-5-13-12(3-4-17-13)14(6-10)19-7-9-1-2-11(8-19)18-15(9)20/h3-7,10,13-14,16,24H,2,8-9,11-12H2,1H3;2-7,12-13,21-22H,8-11H2,1H3;3-6,9,11,20H,1-2,7-8H2,(H,21,23);3-6,9,11,17H,1-2,7-8H2,(H,18,20)/t;;2*9-,11+/m..11/s1.
What are the key properties of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 1429.35 g/mol, XLogP of 14.86, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;N-[4-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide;1-[4-[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]phenyl]propan-1-one;(1R,5S)-3-[6-(trifluoromethyl)-1H-indol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 159375023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).