3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one

C23H28N6O — CID 71696468

IUPAC3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
SMILESCc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(c3nn[nH]n3)(C5)C4)c12
InChIInChI=1S/C23H28N6O/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(30)29-16-7-15-8-17(29)11-23(9-15,10-16)22-25-27-28-26-22/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,25,26,27,28)
InChIKeyFBYQDFWZHSPMDQ-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one

3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one (PubChem CID 71696468) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
PubChem CID71696468
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
SMILESCc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(c3nn[nH]n3)(C5)C4)c12
InChIInChI=1S/C23H28N6O/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(30)29-16-7-15-8-17(29)11-23(9-15,10-16)22-25-27-28-26-22/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,25,26,27,28)
InChIKeyFBYQDFWZHSPMDQ-UHFFFAOYSA-N
XLogP3.59
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The IUPAC name of 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one (CID 71696468) is 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one.
What is the SMILES notation for 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The canonical SMILES for 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one is Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(c3nn[nH]n3)(C5)C4)c12.
What is the InChIKey of 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The InChIKey is FBYQDFWZHSPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(30)29-16-7-15-8-17(29)11-23(9-15,10-16)22-25-27-28-26-22/h3-5,12,14-17,24H,6-11H2,1-2H3,(H,25,26,27,28).
What are the key properties of 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one has a molecular weight of 404.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one is sourced from PubChem (CID 71696468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).