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

C23H28N2O3 — CID 71696274

IUPAC2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESCc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12
InChIInChI=1S/C23H28N2O3/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28)
InChIKeySSVGHQQWOZGYGG-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.21
Rot. Bonds4

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

2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (PubChem CID 71696274) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
PubChem CID71696274
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESCc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12
InChIInChI=1S/C23H28N2O3/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28)
InChIKeySSVGHQQWOZGYGG-UHFFFAOYSA-N
XLogP4.21
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The IUPAC name of 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (CID 71696274) is 2-[3-(4-methyl-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-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(C(=O)O)(C5)C4)c12.
What is the InChIKey of 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The InChIKey is SSVGHQQWOZGYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-23(9-15,10-16)22(27)28/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is sourced from PubChem (CID 71696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).