ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate

C17H22N2O4 — CID 134941228

IUPACethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1Cc2ccc(OC)cc2N1C(=O)N(C)C
InChIInChI=1S/C17H22N2O4/c1-5-23-16(20)9-7-13-10-12-6-8-14(22-4)11-15(12)19(13)17(21)18(2)3/h6-9,11,13H,5,10H2,1-4H3/b9-7+
InChIKeyHEFVKZKDCNOVOP-VQHVLOKHSA-N
MW318.37 g/mol
LogP2.23
Rot. Bonds4

About ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate

ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate (PubChem CID 134941228) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate
PubChem CID134941228
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1Cc2ccc(OC)cc2N1C(=O)N(C)C
InChIInChI=1S/C17H22N2O4/c1-5-23-16(20)9-7-13-10-12-6-8-14(22-4)11-15(12)19(13)17(21)18(2)3/h6-9,11,13H,5,10H2,1-4H3/b9-7+
InChIKeyHEFVKZKDCNOVOP-VQHVLOKHSA-N
XLogP2.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.23
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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Related Compounds

ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
1-[(2R)-2-butyl-6-methoxy-2,3-dihydroindol-1-yl]ethanone
CID 15445699
ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
CID 101355177
1-O-ethyl 2-O-methyl 6-methoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
CID 19039847
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate (CID 134941228) is ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1Cc2ccc(OC)cc2N1C(=O)N(C)C.
What is the InChIKey of ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate?
The InChIKey is HEFVKZKDCNOVOP-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-23-16(20)9-7-13-10-12-6-8-14(22-4)11-15(12)19(13)17(21)18(2)3/h6-9,11,13H,5,10H2,1-4H3/b9-7+.
What are the key properties of ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate?
ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate is sourced from PubChem (CID 134941228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).