2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid

C22H25ClN2O3 — CID 118073227

IUPAC2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC(C2)CC1(C(=O)O)C3)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H25ClN2O3/c1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-15-7-13-6-14(8-15)10-22(25,9-13)21(27)28/h2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyBDFAICHGZNPLQU-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.56
Rot. Bonds4

About 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid

2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid (PubChem CID 118073227) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
PubChem CID118073227
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC(C2)CC1(C(=O)O)C3)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H25ClN2O3/c1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-15-7-13-6-14(8-15)10-22(25,9-13)21(27)28/h2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyBDFAICHGZNPLQU-UHFFFAOYSA-N
XLogP4.56
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 129115039
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
4-(4-chloro-1H-indol-3-yl)pentanoic acid
CID 115420859
3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
CID 71696468
2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
CID 118073190
4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
CID 123590559
4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
CID 129115143
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
2-(4-chloro-1H-indol-3-yl)butanedioic acid
CID 23513553
3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 71696213
4-chloro-3-propan-2-yl-1H-indole
CID 129292866

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid (CID 118073227) is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid is CC(CC(=O)N1C2CC3CC(C2)CC1(C(=O)O)C3)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid?
The InChIKey is BDFAICHGZNPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-15-7-13-6-14(8-15)10-22(25,9-13)21(27)28/h2-4,11-15,24H,5-10H2,1H3,(H,27,28).
What are the key properties of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid?
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid has a molecular weight of 400.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid is sourced from PubChem (CID 118073227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).