methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate

C21H19NO3 — CID 102491448

IUPACmethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-15-18-10-6-7-11-19(18)22(20(15)14-23)13-17(21(24)25-2)12-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b17-12+
InChIKeyFJRSNXJYUIHZTF-SFQUDFHCSA-N
MW333.39 g/mol
LogP4.02
Rot. Bonds5

About methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 102491448) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
PubChem CID102491448
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namemethyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-15-18-10-6-7-11-19(18)22(20(15)14-23)13-17(21(24)25-2)12-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b17-12+
InChIKeyFJRSNXJYUIHZTF-SFQUDFHCSA-N
XLogP4.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate (CID 102491448) is methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)Cn1c(C=O)c(C)c2ccccc21.
What is the InChIKey of methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is FJRSNXJYUIHZTF-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15-18-10-6-7-11-19(18)22(20(15)14-23)13-17(21(24)25-2)12-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b17-12+.
What are the key properties of methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-formyl-3-methylindol-1-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 102491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).