3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one

C24H33ClN2O3 — CID 129115251

IUPAC3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one
SMILESCOc1ccc2[nH]cc(C(C)(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1Cl
InChIInChI=1S/C24H33ClN2O3/c1-14-8-15-10-24(4,29)11-16(9-14)27(15)20(28)12-23(2,3)17-13-26-18-6-7-19(30-5)22(25)21(17)18/h6-7,13-16,26,29H,8-12H2,1-5H3
InChIKeyPZNYRLDEVBSLLE-UHFFFAOYSA-N
MW432.99 g/mol
LogP5.04
Rot. Bonds4

About 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one

3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one (PubChem CID 129115251) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one
PubChem CID129115251
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one
SMILESCOc1ccc2[nH]cc(C(C)(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1Cl
InChIInChI=1S/C24H33ClN2O3/c1-14-8-15-10-24(4,29)11-16(9-14)27(15)20(28)12-23(2,3)17-13-26-18-6-7-19(30-5)22(25)21(17)18/h6-7,13-16,26,29H,8-12H2,1-5H3
InChIKeyPZNYRLDEVBSLLE-UHFFFAOYSA-N
XLogP5.04
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.99
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one?
The IUPAC name of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one (CID 129115251) is 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one is COc1ccc2[nH]cc(C(C)(C)CC(=O)N3C4CC(C)CC3CC(C)(O)C4)c2c1Cl.
What is the InChIKey of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one?
The InChIKey is PZNYRLDEVBSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O3/c1-14-8-15-10-24(4,29)11-16(9-14)27(15)20(28)12-23(2,3)17-13-26-18-6-7-19(30-5)22(25)21(17)18/h6-7,13-16,26,29H,8-12H2,1-5H3.
What are the key properties of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one?
3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one has a molecular weight of 432.99 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)-3-methylbutan-1-one is sourced from PubChem (CID 129115251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).