methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate

C14H13NO3 — CID 14642760

IUPACmethyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C14H13NO3/c1-15-12-6-4-3-5-10(12)11(13(15)9-16)7-8-14(17)18-2/h3-9H,1-2H3/b8-7+
InChIKeyZRFRCWXVMDOHMG-BQYQJAHWSA-N
MW243.26 g/mol
LogP2.18
Rot. Bonds3

About methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate

methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate (PubChem CID 14642760) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
PubChem CID14642760
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C14H13NO3/c1-15-12-6-4-3-5-10(12)11(13(15)9-16)7-8-14(17)18-2/h3-9H,1-2H3/b8-7+
InChIKeyZRFRCWXVMDOHMG-BQYQJAHWSA-N
XLogP2.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate (CID 14642760) is methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate is COC(=O)/C=C/c1c(C=O)n(C)c2ccccc12.
What is the InChIKey of methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate?
The InChIKey is ZRFRCWXVMDOHMG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13NO3/c1-15-12-6-4-3-5-10(12)11(13(15)9-16)7-8-14(17)18-2/h3-9H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate?
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate has a molecular weight of 243.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 14642760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).