methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate

C15H17NO2 — CID 77075145

IUPACmethyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ccc2ccc(C)cc21
InChIInChI=1S/C15H17NO2/c1-11-4-5-13-7-9-16(14(13)10-11)8-6-12(2)15(17)18-3/h4-7,9-10H,8H2,1-3H3
InChIKeySRLSURVTDUVTEZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate

methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate (PubChem CID 77075145) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate
PubChem CID77075145
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ccc2ccc(C)cc21
InChIInChI=1S/C15H17NO2/c1-11-4-5-13-7-9-16(14(13)10-11)8-6-12(2)15(17)18-3/h4-7,9-10H,8H2,1-3H3
InChIKeySRLSURVTDUVTEZ-UHFFFAOYSA-N
XLogP3.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate (CID 77075145) is methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate is COC(=O)C(C)=CCn1ccc2ccc(C)cc21.
What is the InChIKey of methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate?
The InChIKey is SRLSURVTDUVTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-4-5-13-7-9-16(14(13)10-11)8-6-12(2)15(17)18-3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate?
methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(6-methylindol-1-yl)but-2-enoate is sourced from PubChem (CID 77075145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).