ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate

C18H28N2O2 — CID 46910690

IUPACethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1cc2c(n1C)CCCC2)N(CC)CC
InChIInChI=1S/C18H28N2O2/c1-5-20(6-2)17(13-18(21)22-7-3)16-12-14-10-8-9-11-15(14)19(16)4/h12-13H,5-11H2,1-4H3/b17-13+
InChIKeyOBROTKWMTXIPLB-GHRIWEEISA-N
MW304.43 g/mol
LogP3.15
Rot. Bonds6

About ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate

ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate (PubChem CID 46910690) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate
PubChem CID46910690
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1cc2c(n1C)CCCC2)N(CC)CC
InChIInChI=1S/C18H28N2O2/c1-5-20(6-2)17(13-18(21)22-7-3)16-12-14-10-8-9-11-15(14)19(16)4/h12-13H,5-11H2,1-4H3/b17-13+
InChIKeyOBROTKWMTXIPLB-GHRIWEEISA-N
XLogP3.15
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate (CID 46910690) is ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate is CCOC(=O)/C=C(\c1cc2c(n1C)CCCC2)N(CC)CC.
What is the InChIKey of ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate?
The InChIKey is OBROTKWMTXIPLB-GHRIWEEISA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-20(6-2)17(13-18(21)22-7-3)16-12-14-10-8-9-11-15(14)19(16)4/h12-13H,5-11H2,1-4H3/b17-13+.
What are the key properties of ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate?
ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate has a molecular weight of 304.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate is sourced from PubChem (CID 46910690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).