ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate

C23H23NO4 — CID 18362058

IUPACethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(Cn2c(C(=O)OCC)cc3ccccc32)cc1
InChIInChI=1S/C23H23NO4/c1-3-27-22(25)14-13-17-9-11-18(12-10-17)16-24-20-8-6-5-7-19(20)15-21(24)23(26)28-4-2/h5-15H,3-4,16H2,1-2H3/b14-13+
InChIKeyMHHIWSHGJDXKCH-BUHFOSPRSA-N
MW377.44 g/mol
LogP4.44
Rot. Bonds7

About ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate

ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate (PubChem CID 18362058) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
PubChem CID18362058
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nameethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(Cn2c(C(=O)OCC)cc3ccccc32)cc1
InChIInChI=1S/C23H23NO4/c1-3-27-22(25)14-13-17-9-11-18(12-10-17)16-24-20-8-6-5-7-19(20)15-21(24)23(26)28-4-2/h5-15H,3-4,16H2,1-2H3/b14-13+
InChIKeyMHHIWSHGJDXKCH-BUHFOSPRSA-N
XLogP4.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
CID 80546121
ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 140992483
ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
CID 57023493
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carboxylate
CID 58307058

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate (CID 18362058) is ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate is CCOC(=O)/C=C/c1ccc(Cn2c(C(=O)OCC)cc3ccccc32)cc1.
What is the InChIKey of ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate?
The InChIKey is MHHIWSHGJDXKCH-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23NO4/c1-3-27-22(25)14-13-17-9-11-18(12-10-17)16-24-20-8-6-5-7-19(20)15-21(24)23(26)28-4-2/h5-15H,3-4,16H2,1-2H3/b14-13+.
What are the key properties of ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate?
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 18362058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).