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

C28H27N3O — CID 58375219

IUPAC[(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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(-c4ccncc4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C28H27N3O/c1-18-26-17-21-4-3-20(19-7-11-29-12-8-19)16-24(21)28(18,2)10-14-31(26)27(32)23-5-6-25-22(15-23)9-13-30-25/h3-8,11-13,15-16,18,26H,9-10,14,17H2,1-2H3/t18-,26-,28-/m1/s1
InChIKeyWHRGFBFZZQJTEE-MDKLSPHFSA-N
MW421.54 g/mol
LogP5.37
Rot. Bonds2

About [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone (PubChem CID 58375219) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
PubChem CID58375219
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name[(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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(-c4ccncc4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C28H27N3O/c1-18-26-17-21-4-3-20(19-7-11-29-12-8-19)16-24(21)28(18,2)10-14-31(26)27(32)23-5-6-25-22(15-23)9-13-30-25/h3-8,11-13,15-16,18,26H,9-10,14,17H2,1-2H3/t18-,26-,28-/m1/s1
InChIKeyWHRGFBFZZQJTEE-MDKLSPHFSA-N
XLogP5.37
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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-pyridin-4-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-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone (CID 58375219) is [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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-pyridin-4-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-pyridin-4-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(-c4ccncc4)cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2.
What is the InChIKey of [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone?
The InChIKey is WHRGFBFZZQJTEE-MDKLSPHFSA-N. The full InChI is InChI=1S/C28H27N3O/c1-18-26-17-21-4-3-20(19-7-11-29-12-8-19)16-24(21)28(18,2)10-14-31(26)27(32)23-5-6-25-22(15-23)9-13-30-25/h3-8,11-13,15-16,18,26H,9-10,14,17H2,1-2H3/t18-,26-,28-/m1/s1.
What are the key properties of [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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-pyridin-4-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 421.54 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-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 58375219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).