methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate

C17H19NO5 — CID 10710575

IUPACmethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)/C=C/c1c(C(=O)OC)c2cc(OC)ccc2n1C
InChIInChI=1S/C17H19NO5/c1-5-23-15(19)9-8-14-16(17(20)22-4)12-10-11(21-3)6-7-13(12)18(14)2/h6-10H,5H2,1-4H3/b9-8+
InChIKeyDFZLJAQMWBFUBR-CMDGGOBGSA-N
MW317.34 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate

methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate (PubChem CID 10710575) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
PubChem CID10710575
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)/C=C/c1c(C(=O)OC)c2cc(OC)ccc2n1C
InChIInChI=1S/C17H19NO5/c1-5-23-15(19)9-8-14-16(17(20)22-4)12-10-11(21-3)6-7-13(12)18(14)2/h6-10H,5H2,1-4H3/b9-8+
InChIKeyDFZLJAQMWBFUBR-CMDGGOBGSA-N
XLogP2.55
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid
CID 67899957
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate?
The IUPAC name of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate (CID 10710575) is methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate is CCOC(=O)/C=C/c1c(C(=O)OC)c2cc(OC)ccc2n1C.
What is the InChIKey of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate?
The InChIKey is DFZLJAQMWBFUBR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-23-15(19)9-8-14-16(17(20)22-4)12-10-11(21-3)6-7-13(12)18(14)2/h6-10H,5H2,1-4H3/b9-8+.
What are the key properties of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate?
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 10710575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).