2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one

C22H20N2O2 — CID 130424611

IUPAC2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
SMILESCC(c1c[nH]c2ccccc12)c1cc2cccc3c2n1C(=O)OC3(C)C
InChIInChI=1S/C22H20N2O2/c1-13(16-12-23-18-10-5-4-8-15(16)18)19-11-14-7-6-9-17-20(14)24(19)21(25)26-22(17,2)3/h4-13,23H,1-3H3
InChIKeyPJKJJCGAHZXLJB-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.51
Rot. Bonds2

About 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one

2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one (PubChem CID 130424611) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
PubChem CID130424611
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
SMILESCC(c1c[nH]c2ccccc12)c1cc2cccc3c2n1C(=O)OC3(C)C
InChIInChI=1S/C22H20N2O2/c1-13(16-12-23-18-10-5-4-8-15(16)18)19-11-14-7-6-9-17-20(14)24(19)21(25)26-22(17,2)3/h4-13,23H,1-3H3
InChIKeyPJKJJCGAHZXLJB-UHFFFAOYSA-N
XLogP5.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one (CID 130424611) is 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The canonical SMILES for 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one is CC(c1c[nH]c2ccccc12)c1cc2cccc3c2n1C(=O)OC3(C)C.
What is the InChIKey of 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The InChIKey is PJKJJCGAHZXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-13(16-12-23-18-10-5-4-8-15(16)18)19-11-14-7-6-9-17-20(14)24(19)21(25)26-22(17,2)3/h4-13,23H,1-3H3.
What are the key properties of 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one has a molecular weight of 344.41 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one is sourced from PubChem (CID 130424611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).