ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C26H28N2O3 — CID 58375117

IUPACethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C
InChIInChI=1S/C26H28N2O3/c1-4-31-25(30)20-6-5-17-15-23-16(2)26(3,21(17)14-20)10-12-28(23)24(29)19-7-8-22-18(13-19)9-11-27-22/h5-8,11,13-14,16,23H,4,9-10,12,15H2,1-3H3/t16-,23-,26-/m1/s1
InChIKeySNKWEQZWAVNKNJ-BDRICHOASA-N
MW416.52 g/mol
LogP4.49
Rot. Bonds3

About ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 58375117) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID58375117
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C
InChIInChI=1S/C26H28N2O3/c1-4-31-25(30)20-6-5-17-15-23-16(2)26(3,21(17)14-20)10-12-28(23)24(29)19-7-8-22-18(13-19)9-11-27-22/h5-8,11,13-14,16,23H,4,9-10,12,15H2,1-3H3/t16-,23-,26-/m1/s1
InChIKeySNKWEQZWAVNKNJ-BDRICHOASA-N
XLogP4.49
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 58375117) is ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is CCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C.
What is the InChIKey of ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is SNKWEQZWAVNKNJ-BDRICHOASA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-31-25(30)20-6-5-17-15-23-16(2)26(3,21(17)14-20)10-12-28(23)24(29)19-7-8-22-18(13-19)9-11-27-22/h5-8,11,13-14,16,23H,4,9-10,12,15H2,1-3H3/t16-,23-,26-/m1/s1.
What are the key properties of ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 58375117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).