methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate

C14H15NO3 — CID 170857437

IUPACmethyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C14H15NO3/c1-9-11-8-10(17-2)4-5-13(11)15-12(9)6-7-14(16)18-3/h4-8,15H,1-3H3/b7-6+
InChIKeyNBUGACZAAKYXCY-VOTSOKGWSA-N
MW245.28 g/mol
LogP2.67
Rot. Bonds3

About methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate

methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate (PubChem CID 170857437) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate
PubChem CID170857437
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C14H15NO3/c1-9-11-8-10(17-2)4-5-13(11)15-12(9)6-7-14(16)18-3/h4-8,15H,1-3H3/b7-6+
InChIKeyNBUGACZAAKYXCY-VOTSOKGWSA-N
XLogP2.67
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate (CID 170857437) is methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate is COC(=O)/C=C/c1[nH]c2ccc(OC)cc2c1C.
What is the InChIKey of methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate?
The InChIKey is NBUGACZAAKYXCY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-11-8-10(17-2)4-5-13(11)15-12(9)6-7-14(16)18-3/h4-8,15H,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate?
methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methoxy-3-methyl-1H-indol-2-yl)prop-2-enoate is sourced from PubChem (CID 170857437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).