dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C20H22N2O5 — CID 167791476

IUPACdimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1[C@@H](C(=O)OC)[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C20H22N2O5/c1-21-10-9-11-12(5-4-6-13(11)21)18(23)22-14-7-8-15(22)17(20(25)27-3)16(14)19(24)26-2/h4-6,9-10,14-17H,7-8H2,1-3H3/t14-,15+,16+,17?/m1/s1
InChIKeyWGAICWMJNSJRBM-WTYVYLTKSA-N
MW370.41 g/mol
LogP1.74
Rot. Bonds3

About dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 167791476) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID167791476
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namedimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1[C@@H](C(=O)OC)[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C20H22N2O5/c1-21-10-9-11-12(5-4-6-13(11)21)18(23)22-14-7-8-15(22)17(20(25)27-3)16(14)19(24)26-2/h4-6,9-10,14-17H,7-8H2,1-3H3/t14-,15+,16+,17?/m1/s1
InChIKeyWGAICWMJNSJRBM-WTYVYLTKSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 167791476) is dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1[C@@H](C(=O)OC)[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1ccn2C.
What is the InChIKey of dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is WGAICWMJNSJRBM-WTYVYLTKSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-21-10-9-11-12(5-4-6-13(11)21)18(23)22-14-7-8-15(22)17(20(25)27-3)16(14)19(24)26-2/h4-6,9-10,14-17H,7-8H2,1-3H3/t14-,15+,16+,17?/m1/s1.
What are the key properties of dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,4R)-7-(1-methylindole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 167791476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).