methyl (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

C25H26N2O3 — CID 58375064

IUPACmethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C
InChIInChI=1S/C25H26N2O3/c1-15-22-14-16-4-5-19(24(29)30-3)13-20(16)25(15,2)9-11-27(22)23(28)18-6-7-21-17(12-18)8-10-26-21/h4-7,10,12-13,15,22H,8-9,11,14H2,1-3H3/t15-,22-,25-/m1/s1
InChIKeyMJKNVAFAWQGSKS-IWIQFXGASA-N
MW402.49 g/mol
LogP4.10
Rot. Bonds2

About methyl (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

methyl (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 58375064) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID58375064
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C
InChIInChI=1S/C25H26N2O3/c1-15-22-14-16-4-5-19(24(29)30-3)13-20(16)25(15,2)9-11-27(22)23(28)18-6-7-21-17(12-18)8-10-26-21/h4-7,10,12-13,15,22H,8-9,11,14H2,1-3H3/t15-,22-,25-/m1/s1
InChIKeyMJKNVAFAWQGSKS-IWIQFXGASA-N
XLogP4.10
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (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 methyl (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 methyl (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 58375064) is methyl (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 methyl (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 methyl (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 COC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@H](C2)[C@H]1C.
What is the InChIKey of methyl (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 MJKNVAFAWQGSKS-IWIQFXGASA-N. The full InChI is InChI=1S/C25H26N2O3/c1-15-22-14-16-4-5-19(24(29)30-3)13-20(16)25(15,2)9-11-27(22)23(28)18-6-7-21-17(12-18)8-10-26-21/h4-7,10,12-13,15,22H,8-9,11,14H2,1-3H3/t15-,22-,25-/m1/s1.
What are the key properties of methyl (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?
methyl (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 402.49 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 58375064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).