ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate

C24H23N3O3 — CID 71553227

IUPACethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-2-30-23(28)13-8-14-27-17-19(21-11-6-7-12-22(21)27)15-18(16-25)24(29)26-20-9-4-3-5-10-20/h3-7,9-12,15,17H,2,8,13-14H2,1H3,(H,26,29)/b18-15+
InChIKeyFJUJLIBBZAPINT-OBGWFSINSA-N
MW401.47 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate

ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate (PubChem CID 71553227) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
PubChem CID71553227
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Nameethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-2-30-23(28)13-8-14-27-17-19(21-11-6-7-12-22(21)27)15-18(16-25)24(29)26-20-9-4-3-5-10-20/h3-7,9-12,15,17H,2,8,13-14H2,1H3,(H,26,29)/b18-15+
InChIKeyFJUJLIBBZAPINT-OBGWFSINSA-N
XLogP4.53
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate (CID 71553227) is ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate?
The InChIKey is FJUJLIBBZAPINT-OBGWFSINSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-30-23(28)13-8-14-27-17-19(21-11-6-7-12-22(21)27)15-18(16-25)24(29)26-20-9-4-3-5-10-20/h3-7,9-12,15,17H,2,8,13-14H2,1H3,(H,26,29)/b18-15+.
What are the key properties of ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate?
ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate has a molecular weight of 401.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate is sourced from PubChem (CID 71553227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).