ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate

C21H17N3O3 — CID 2368300

IUPACethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H17N3O3/c1-2-27-21(26)14-7-9-17(10-8-14)24-20(25)15(12-22)11-16-13-23-19-6-4-3-5-18(16)19/h3-11,13,23H,2H2,1H3,(H,24,25)/b15-11+
InChIKeyDUIPOCJWZSEIEE-RVDMUPIBSA-N
MW359.39 g/mol
LogP3.89
Rot. Bonds5

About ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate (PubChem CID 2368300) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
PubChem CID2368300
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Nameethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H17N3O3/c1-2-27-21(26)14-7-9-17(10-8-14)24-20(25)15(12-22)11-16-13-23-19-6-4-3-5-18(16)19/h3-11,13,23H,2H2,1H3,(H,24,25)/b15-11+
InChIKeyDUIPOCJWZSEIEE-RVDMUPIBSA-N
XLogP3.89
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(E)-2-cyano-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 876651
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 51044911
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate (CID 2368300) is ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is DUIPOCJWZSEIEE-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-27-21(26)14-7-9-17(10-8-14)24-20(25)15(12-22)11-16-13-23-19-6-4-3-5-18(16)19/h3-11,13,23H,2H2,1H3,(H,24,25)/b15-11+.
What are the key properties of ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2368300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).