methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate

C22H26N2O3 — CID 98207612

IUPACmethyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)Cn4ccc5ccccc54)(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c1-27-20(26)21-9-15-8-16(10-21)12-22(11-15,14-21)23-19(25)13-24-7-6-17-4-2-3-5-18(17)24/h2-7,15-16H,8-14H2,1H3,(H,23,25)/t15-,16-,21?,22?/m1/s1
InChIKeyXNYXHDLUDAKUIS-KILAXVPQSA-N
MW366.46 g/mol
LogP3.27
Rot. Bonds4

About methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate

methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate (PubChem CID 98207612) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate
PubChem CID98207612
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)Cn4ccc5ccccc54)(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c1-27-20(26)21-9-15-8-16(10-21)12-22(11-15,14-21)23-19(25)13-24-7-6-17-4-2-3-5-18(17)24/h2-7,15-16H,8-14H2,1H3,(H,23,25)/t15-,16-,21?,22?/m1/s1
InChIKeyXNYXHDLUDAKUIS-KILAXVPQSA-N
XLogP3.27
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate?
The IUPAC name of methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate (CID 98207612) is methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate.
What is the SMILES notation for methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate?
The canonical SMILES for methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate is COC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)Cn4ccc5ccccc54)(C3)C1)C2.
What is the InChIKey of methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate?
The InChIKey is XNYXHDLUDAKUIS-KILAXVPQSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-27-20(26)21-9-15-8-16(10-21)12-22(11-15,14-21)23-19(25)13-24-7-6-17-4-2-3-5-18(17)24/h2-7,15-16H,8-14H2,1H3,(H,23,25)/t15-,16-,21?,22?/m1/s1.
What are the key properties of methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate?
methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate is sourced from PubChem (CID 98207612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).