2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile

C22H26ClN3O2 — CID 129113755

IUPAC2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
SMILESCCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/C22H26ClN3O2/c1-4-14-8-22(12-24)9-15(10-22)26(14)19(27)7-13(2)16-11-25-17-5-6-18(28-3)21(23)20(16)17/h5-6,11,13-15,25H,4,7-10H2,1-3H3
InChIKeyUADILVJHOGFSGB-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.01
Rot. Bonds5

About 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile

2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile (PubChem CID 129113755) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
PubChem CID129113755
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
SMILESCCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/C22H26ClN3O2/c1-4-14-8-22(12-24)9-15(10-22)26(14)19(27)7-13(2)16-11-25-17-5-6-18(28-3)21(23)20(16)17/h5-6,11,13-15,25H,4,7-10H2,1-3H3
InChIKeyUADILVJHOGFSGB-UHFFFAOYSA-N
XLogP5.01
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one
CID 129115228
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
CID 129113754
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 129115039
1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one
CID 129115061
3-[1-[3-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)butanoyl]-4,6-dimethylpiperidin-2-yl]-2,2-dimethylpropanenitrile
CID 129115147
2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113881
2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one
CID 129115346
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
CID 126592515
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
CID 129115118
2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
CID 126592120
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
CID 118073227
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate
CID 159569787

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile (CID 129113755) is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The canonical SMILES for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile is CCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(Cl)c12.
What is the InChIKey of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The InChIKey is UADILVJHOGFSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-4-14-8-22(12-24)9-15(10-22)26(14)19(27)7-13(2)16-11-25-17-5-6-18(28-3)21(23)20(16)17/h5-6,11,13-15,25H,4,7-10H2,1-3H3.
What are the key properties of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile has a molecular weight of 399.92 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile is sourced from PubChem (CID 129113755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).