(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile

C24H23N3O — CID 58375241

IUPAC(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
SMILESC[C@@H]1[C@H]2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C24H23N3O/c1-15-22-13-19-11-16(14-25)3-5-20(19)24(15,2)8-10-27(22)23(28)18-4-6-21-17(12-18)7-9-26-21/h3-6,9,11-12,15,22H,7-8,10,13H2,1-2H3/t15-,22-,24-/m1/s1
InChIKeyDOJLRWBZNALBED-PKAUSPCKSA-N
MW369.47 g/mol
LogP4.18
Rot. Bonds1

About (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile

(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile (PubChem CID 58375241) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
PubChem CID58375241
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
SMILESC[C@@H]1[C@H]2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C24H23N3O/c1-15-22-13-19-11-16(14-25)3-5-20(19)24(15,2)8-10-27(22)23(28)18-4-6-21-17(12-18)7-9-26-21/h3-6,9,11-12,15,22H,7-8,10,13H2,1-2H3/t15-,22-,24-/m1/s1
InChIKeyDOJLRWBZNALBED-PKAUSPCKSA-N
XLogP4.18
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile?
The IUPAC name of (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile (CID 58375241) is (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile.
What is the SMILES notation for (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile?
The canonical SMILES for (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile is C[C@@H]1[C@H]2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2.
What is the InChIKey of (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile?
The InChIKey is DOJLRWBZNALBED-PKAUSPCKSA-N. The full InChI is InChI=1S/C24H23N3O/c1-15-22-13-19-11-16(14-25)3-5-20(19)24(15,2)8-10-27(22)23(28)18-4-6-21-17(12-18)7-9-26-21/h3-6,9,11-12,15,22H,7-8,10,13H2,1-2H3/t15-,22-,24-/m1/s1.
What are the key properties of (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile?
(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile is sourced from PubChem (CID 58375241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).