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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Related Compounds

propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate
CID 110832212
4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid
CID 83971011
5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid
CID 110832255
4,6-dimethoxy-1-(2-piperidin-1-ylethyl)indole-3-carbaldehyde
CID 110832251
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
propan-2-yl 2-(2,4,6-trimethoxyphenyl)acetate
CID 96708288
2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate
CID 110832143
2-(1-hydroxypropyl)-3,5-dimethoxybenzaldehyde
CID 154377571
CID 89013330
CID 89013330
2-hydroxy-2-(2,4,6-trimethoxyphenyl)acetamide
CID 62225648
2-(4,6-dimethoxy-1-methylindol-3-yl)propan-1-amine
CID 82498789

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).