propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate

C17H21NO5 — CID 110832215

IUPACpropan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate
SMILESCOc1cc(OC)c2c(C=O)cn(C(C)C(=O)OC(C)C)c2c1
InChIInChI=1S/C17H21NO5/c1-10(2)23-17(20)11(3)18-8-12(9-19)16-14(18)6-13(21-4)7-15(16)22-5/h6-11H,1-5H3
InChIKeyFDFXGKBYJOYGSP-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.98
Rot. Bonds6

About propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate

propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate (PubChem CID 110832215) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate
PubChem CID110832215
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namepropan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate
SMILESCOc1cc(OC)c2c(C=O)cn(C(C)C(=O)OC(C)C)c2c1
InChIInChI=1S/C17H21NO5/c1-10(2)23-17(20)11(3)18-8-12(9-19)16-14(18)6-13(21-4)7-15(16)22-5/h6-11H,1-5H3
InChIKeyFDFXGKBYJOYGSP-UHFFFAOYSA-N
XLogP2.98
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate?
The IUPAC name of propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate (CID 110832215) is propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate.
What is the SMILES notation for propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate?
The canonical SMILES for propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate is COc1cc(OC)c2c(C=O)cn(C(C)C(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate?
The InChIKey is FDFXGKBYJOYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)23-17(20)11(3)18-8-12(9-19)16-14(18)6-13(21-4)7-15(16)22-5/h6-11H,1-5H3.
What are the key properties of propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate?
propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate has a molecular weight of 319.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-formyl-4,6-dimethoxyindol-1-yl)propanoate is sourced from PubChem (CID 110832215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).