methyl 2-formyl-3-(1-methylindol-3-yl)propanoate

C14H15NO3 — CID 123858693

IUPACmethyl 2-formyl-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(C=O)Cc1cn(C)c2ccccc12
InChIInChI=1S/C14H15NO3/c1-15-8-10(7-11(9-16)14(17)18-2)12-5-3-4-6-13(12)15/h3-6,8-9,11H,7H2,1-2H3
InChIKeyXKAHIKLMRJAJBI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-formyl-3-(1-methylindol-3-yl)propanoate

methyl 2-formyl-3-(1-methylindol-3-yl)propanoate (PubChem CID 123858693) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-formyl-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-(1-methylindol-3-yl)propanoate
PubChem CID123858693
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 2-formyl-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(C=O)Cc1cn(C)c2ccccc12
InChIInChI=1S/C14H15NO3/c1-15-8-10(7-11(9-16)14(17)18-2)12-5-3-4-6-13(12)15/h3-6,8-9,11H,7H2,1-2H3
InChIKeyXKAHIKLMRJAJBI-UHFFFAOYSA-N
XLogP1.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
CID 162397715
N-[1-(1-methylindol-3-yl)propan-2-yl]formamide
CID 166490360
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
CID 14730475
methyl 4-methyl-2-[(1-methylindol-3-yl)methylamino]pentanoate
CID 65067382
(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one
CID 154573734
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
methanamine;2-(1-methylindol-3-yl)acetaldehyde
CID 145482195
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-oxoethyl 2-(1-methylindol-3-yl)acetate
CID 134405663
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of methyl 2-formyl-3-(1-methylindol-3-yl)propanoate (CID 123858693) is methyl 2-formyl-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for methyl 2-formyl-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for methyl 2-formyl-3-(1-methylindol-3-yl)propanoate is COC(=O)C(C=O)Cc1cn(C)c2ccccc12.
What is the InChIKey of methyl 2-formyl-3-(1-methylindol-3-yl)propanoate?
The InChIKey is XKAHIKLMRJAJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-15-8-10(7-11(9-16)14(17)18-2)12-5-3-4-6-13(12)15/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of methyl 2-formyl-3-(1-methylindol-3-yl)propanoate?
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate has a molecular weight of 245.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 123858693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).