propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate

C18H23NO5 — CID 110832212

IUPACpropyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate
SMILESCCCOC(=O)C(CC)n1cc(C=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C18H23NO5/c1-5-7-24-18(21)14(6-2)19-10-12(11-20)17-15(19)8-13(22-3)9-16(17)23-4/h8-11,14H,5-7H2,1-4H3
InChIKeyVMKUAJLFAFZKBN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.38
Rot. Bonds8

About propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate

propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate (PubChem CID 110832212) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate.

Molecular Properties

Compound Namepropyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate
PubChem CID110832212
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namepropyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate
SMILESCCCOC(=O)C(CC)n1cc(C=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C18H23NO5/c1-5-7-24-18(21)14(6-2)19-10-12(11-20)17-15(19)8-13(22-3)9-16(17)23-4/h8-11,14H,5-7H2,1-4H3
InChIKeyVMKUAJLFAFZKBN-UHFFFAOYSA-N
XLogP3.38
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.38
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 propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate?
The IUPAC name of propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate (CID 110832212) is propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate.
What is the SMILES notation for propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate?
The canonical SMILES for propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate is CCCOC(=O)C(CC)n1cc(C=O)c2c(OC)cc(OC)cc21.
What is the InChIKey of propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate?
The InChIKey is VMKUAJLFAFZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-7-24-18(21)14(6-2)19-10-12(11-20)17-15(19)8-13(22-3)9-16(17)23-4/h8-11,14H,5-7H2,1-4H3.
What are the key properties of propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate?
propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate has a molecular weight of 333.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-formyl-4,6-dimethoxyindol-1-yl)butanoate is sourced from PubChem (CID 110832212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).