2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid

C25H30N2O3 — CID 118073190

IUPAC2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C2)C3C(=O)O)c1c[nH]c2cccc(C3CC3)c12
InChIInChI=1S/C25H30N2O3/c1-13(20-12-26-21-4-2-3-19(24(20)21)14-5-6-14)7-22(28)27-17-8-15-9-18(27)11-16(10-17)23(15)25(29)30/h2-4,12-18,23,26H,5-11H2,1H3,(H,29,30)
InChIKeyXHGXIKBVSDQWIN-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.64
Rot. Bonds5

About 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid

2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid (PubChem CID 118073190) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
PubChem CID118073190
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
SMILESCC(CC(=O)N1C2CC3CC1CC(C2)C3C(=O)O)c1c[nH]c2cccc(C3CC3)c12
InChIInChI=1S/C25H30N2O3/c1-13(20-12-26-21-4-2-3-19(24(20)21)14-5-6-14)7-22(28)27-17-8-15-9-18(27)11-16(10-17)23(15)25(29)30/h2-4,12-18,23,26H,5-11H2,1H3,(H,29,30)
InChIKeyXHGXIKBVSDQWIN-UHFFFAOYSA-N
XLogP4.64
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid?
The IUPAC name of 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid (CID 118073190) is 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid.
What is the SMILES notation for 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid?
The canonical SMILES for 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid is CC(CC(=O)N1C2CC3CC1CC(C2)C3C(=O)O)c1c[nH]c2cccc(C3CC3)c12.
What is the InChIKey of 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid?
The InChIKey is XHGXIKBVSDQWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-13(20-12-26-21-4-2-3-19(24(20)21)14-5-6-14)7-22(28)27-17-8-15-9-18(27)11-16(10-17)23(15)25(29)30/h2-4,12-18,23,26H,5-11H2,1H3,(H,29,30).
What are the key properties of 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid?
2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid is sourced from PubChem (CID 118073190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).