[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone

C25H24N4O2 — CID 58375147

IUPAC[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C25H24N4O2/c1-15-22-13-16-3-4-18(23-28-27-14-31-23)12-20(16)25(15,2)8-10-29(22)24(30)19-5-6-21-17(11-19)7-9-26-21/h3-6,9,11-12,14-15,22H,7-8,10,13H2,1-2H3/t15-,22-,25-/m1/s1
InChIKeyDVTCSIPYEYDJMR-IWIQFXGASA-N
MW412.49 g/mol
LogP4.36
Rot. Bonds2

About [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone

[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone (PubChem CID 58375147) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
PubChem CID58375147
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C25H24N4O2/c1-15-22-13-16-3-4-18(23-28-27-14-31-23)12-20(16)25(15,2)8-10-29(22)24(30)19-5-6-21-17(11-19)7-9-26-21/h3-6,9,11-12,14-15,22H,7-8,10,13H2,1-2H3/t15-,22-,25-/m1/s1
InChIKeyDVTCSIPYEYDJMR-IWIQFXGASA-N
XLogP4.36
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone?
The IUPAC name of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone (CID 58375147) is [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone.
What is the SMILES notation for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone?
The canonical SMILES for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone is C[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2.
What is the InChIKey of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone?
The InChIKey is DVTCSIPYEYDJMR-IWIQFXGASA-N. The full InChI is InChI=1S/C25H24N4O2/c1-15-22-13-16-3-4-18(23-28-27-14-31-23)12-20(16)25(15,2)8-10-29(22)24(30)19-5-6-21-17(11-19)7-9-26-21/h3-6,9,11-12,14-15,22H,7-8,10,13H2,1-2H3/t15-,22-,25-/m1/s1.
What are the key properties of [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone?
[(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone has a molecular weight of 412.49 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone is sourced from PubChem (CID 58375147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).