2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate

C18H23NO4 — CID 110832143

IUPAC2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate
SMILESCCOc1ccc2c(c1)c(C=O)cn2C(C)C(=O)OCC(C)C
InChIInChI=1S/C18H23NO4/c1-5-22-15-6-7-17-16(8-15)14(10-20)9-19(17)13(4)18(21)23-11-12(2)3/h6-10,12-13H,5,11H2,1-4H3
InChIKeyROCCEOYGVWPGPK-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds7

About 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate

2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate (PubChem CID 110832143) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate
PubChem CID110832143
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate
SMILESCCOc1ccc2c(c1)c(C=O)cn2C(C)C(=O)OCC(C)C
InChIInChI=1S/C18H23NO4/c1-5-22-15-6-7-17-16(8-15)14(10-20)9-19(17)13(4)18(21)23-11-12(2)3/h6-10,12-13H,5,11H2,1-4H3
InChIKeyROCCEOYGVWPGPK-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate
CID 110832186
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
CID 110832178
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
7-ethoxynaphthalene-1-carbaldehyde
CID 123261144
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
1-hydroxy-5-methoxyindole-3-carbaldehyde
CID 11206300
1-[2-chloro-5-ethoxy-1-(2-methylpropyl)indol-3-yl]ethanone
CID 82268944
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
4-ethoxy-2-(2-methylpropylsulfinyl)aniline
CID 81175032
2-chloro-5-ethoxy-1-methylindole-3-carbaldehyde
CID 82268916

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate?
The IUPAC name of 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate (CID 110832143) is 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate is CCOc1ccc2c(c1)c(C=O)cn2C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate?
The InChIKey is ROCCEOYGVWPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-22-15-6-7-17-16(8-15)14(10-20)9-19(17)13(4)18(21)23-11-12(2)3/h6-10,12-13H,5,11H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate?
2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate has a molecular weight of 317.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate is sourced from PubChem (CID 110832143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).