3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C26H34N2O3 — CID 71696532

IUPAC3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(CCO)c2cccc(C3CC3)c12
InChIInChI=1S/C26H34N2O3/c1-16(9-24(30)28-19-10-17-11-20(28)14-26(31,12-17)13-19)22-15-27(7-8-29)23-4-2-3-21(25(22)23)18-5-6-18/h2-4,15-20,29,31H,5-14H2,1H3
InChIKeyOUPVZVCLVMVUNK-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 71696532) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID71696532
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(CCO)c2cccc(C3CC3)c12
InChIInChI=1S/C26H34N2O3/c1-16(9-24(30)28-19-10-17-11-20(28)14-26(31,12-17)13-19)22-15-27(7-8-29)23-4-2-3-21(25(22)23)18-5-6-18/h2-4,15-20,29,31H,5-14H2,1H3
InChIKeyOUPVZVCLVMVUNK-UHFFFAOYSA-N
XLogP3.91
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 71696532) is 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(CCO)c2cccc(C3CC3)c12.
What is the InChIKey of 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is OUPVZVCLVMVUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-16(9-24(30)28-19-10-17-11-20(28)14-26(31,12-17)13-19)22-15-27(7-8-29)23-4-2-3-21(25(22)23)18-5-6-18/h2-4,15-20,29,31H,5-14H2,1H3.
What are the key properties of 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 422.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 71696532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).