2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid

C22H25ClN2O3 — CID 71696210

IUPAC2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)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)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28/h2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyXFMMYVBGRIZSDS-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-5-carboxylic acid

2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (PubChem CID 71696210) 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-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
PubChem CID71696210
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-5-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)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)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28/h2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyXFMMYVBGRIZSDS-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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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-5-carboxylic acid?
The IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (CID 71696210) is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-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-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)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-5-carboxylic acid?
The InChIKey is XFMMYVBGRIZSDS-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)25-14-6-13-7-15(25)10-22(8-13,9-14)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-5-carboxylic acid?
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-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-5-carboxylic acid is sourced from PubChem (CID 71696210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).