methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate

C13H18N2O3 — CID 102090969

IUPACmethyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C13H18N2O3/c1-18-12(17)5-7-15-11(16)8-10-4-2-3-6-13(10,15)9-14/h10H,2-8H2,1H3/t10-,13+/m0/s1
InChIKeyXKSZEBHYMCJDPH-GXFFZTMASA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds3

About methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate

methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate (PubChem CID 102090969) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate
PubChem CID102090969
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C13H18N2O3/c1-18-12(17)5-7-15-11(16)8-10-4-2-3-6-13(10,15)9-14/h10H,2-8H2,1H3/t10-,13+/m0/s1
InChIKeyXKSZEBHYMCJDPH-GXFFZTMASA-N
XLogP1.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate (CID 102090969) is methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate is COC(=O)CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N.
What is the InChIKey of methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate?
The InChIKey is XKSZEBHYMCJDPH-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-12(17)5-7-15-11(16)8-10-4-2-3-6-13(10,15)9-14/h10H,2-8H2,1H3/t10-,13+/m0/s1.
What are the key properties of methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate?
methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,7aS)-7a-cyano-2-oxo-3,3a,4,5,6,7-hexahydroindol-1-yl]propanoate is sourced from PubChem (CID 102090969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).