4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C44H54Cl2N4O5 — CID 157086133

IUPAC4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1Cl.Cc1ccc2c(c1Cl)C(C(C)CC(=O)N1C3CC4CC1CC(O)(C4)C3)C(=O)N2
InChIInChI=1S/C22H27ClN2O3.C22H27ClN2O2/c1-11-3-4-16-19(20(11)23)18(21(27)24-16)12(2)5-17(26)25-14-6-13-7-15(25)10-22(28,8-13)9-14;1-12-3-4-18-20(21(12)23)17(11-24-18)13(2)5-19(26)25-15-6-14-7-16(25)10-22(27,8-14)9-15/h3-4,12-15,18,28H,5-10H2,1-2H3,(H,24,27);3-4,11,13-16,24,27H,5-10H2,1-2H3
InChIKeyAECLWQRJRBNWEJ-UHFFFAOYSA-N
MW789.85 g/mol
LogP8.14
Rot. Bonds6

About 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 157086133) has the molecular formula C44H54Cl2N4O5 and a molecular weight of 789.85 g/mol. Its IUPAC name is 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID157086133
Molecular FormulaC44H54Cl2N4O5
Molecular Weight789.85 g/mol
Exact Mass788.35
IUPAC Name4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1Cl.Cc1ccc2c(c1Cl)C(C(C)CC(=O)N1C3CC4CC1CC(O)(C4)C3)C(=O)N2
InChIInChI=1S/C22H27ClN2O3.C22H27ClN2O2/c1-11-3-4-16-19(20(11)23)18(21(27)24-16)12(2)5-17(26)25-14-6-13-7-15(25)10-22(28,8-13)9-14;1-12-3-4-18-20(21(12)23)17(11-24-18)13(2)5-19(26)25-15-6-14-7-16(25)10-22(27,8-14)9-15/h3-4,12-15,18,28H,5-10H2,1-2H3,(H,24,27);3-4,11,13-16,24,27H,5-10H2,1-2H3
InChIKeyAECLWQRJRBNWEJ-UHFFFAOYSA-N
XLogP8.14
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 157086133) is 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1Cl.Cc1ccc2c(c1Cl)C(C(C)CC(=O)N1C3CC4CC1CC(O)(C4)C3)C(=O)N2.
What is the InChIKey of 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is AECLWQRJRBNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3.C22H27ClN2O2/c1-11-3-4-16-19(20(11)23)18(21(27)24-16)12(2)5-17(26)25-14-6-13-7-15(25)10-22(28,8-13)9-14;1-12-3-4-18-20(21(12)23)17(11-24-18)13(2)5-19(26)25-15-6-14-7-16(25)10-22(27,8-14)9-15/h3-4,12-15,18,28H,5-10H2,1-2H3,(H,24,27);3-4,11,13-16,24,27H,5-10H2,1-2H3.
What are the key properties of 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 789.85 g/mol, XLogP of 8.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1,3-dihydroindol-2-one;3-(4-chloro-5-methyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 157086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).