ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate

C22H22N2O3 — CID 27054675

IUPACethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCn2ccc3ccccc32)cc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22(26)12-9-17-7-10-19(11-8-17)23-21(25)14-16-24-15-13-18-5-3-4-6-20(18)24/h3-13,15H,2,14,16H2,1H3,(H,23,25)/b12-9+
InChIKeyCFVVXJZWSJEBPI-FMIVXFBMSA-N
MW362.43 g/mol
LogP4.25
Rot. Bonds7

About ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate

ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate (PubChem CID 27054675) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
PubChem CID27054675
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCn2ccc3ccccc32)cc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22(26)12-9-17-7-10-19(11-8-17)23-21(25)14-16-24-15-13-18-5-3-4-6-20(18)24/h3-13,15H,2,14,16H2,1H3,(H,23,25)/b12-9+
InChIKeyCFVVXJZWSJEBPI-FMIVXFBMSA-N
XLogP4.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminophenyl)-3-indol-1-ylpropanamide
CID 43247263
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
3-indol-1-yl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 42392939
ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 24530008
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
N-(4-imidazol-1-ylphenyl)-3-indol-1-ylpropanamide
CID 37193450
ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
CID 27902597
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-indol-1-ylpropanamide
CID 55619888

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate (CID 27054675) is ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CCn2ccc3ccccc32)cc1.
What is the InChIKey of ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate?
The InChIKey is CFVVXJZWSJEBPI-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-27-22(26)12-9-17-7-10-19(11-8-17)23-21(25)14-16-24-15-13-18-5-3-4-6-20(18)24/h3-13,15H,2,14,16H2,1H3,(H,23,25)/b12-9+.
What are the key properties of ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 27054675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).