methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate

C21H17N3O3 — CID 1130789

IUPACmethyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-27-20(25)14-24-13-16(18-9-5-6-10-19(18)24)11-15(12-22)21(26)23-17-7-3-2-4-8-17/h2-11,13H,14H2,1H3,(H,23,26)/b15-11-
InChIKeyRFRDVJFQZGJEMN-PTNGSMBKSA-N
MW359.39 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate (PubChem CID 1130789) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
PubChem CID1130789
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namemethyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-27-20(25)14-24-13-16(18-9-5-6-10-19(18)24)11-15(12-22)21(26)23-17-7-3-2-4-8-17/h2-11,13H,14H2,1H3,(H,23,26)/b15-11-
InChIKeyRFRDVJFQZGJEMN-PTNGSMBKSA-N
XLogP3.36
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.36
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 methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
CID 71553227
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(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
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate (CID 1130789) is methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The InChIKey is RFRDVJFQZGJEMN-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-27-20(25)14-24-13-16(18-9-5-6-10-19(18)24)11-15(12-22)21(26)23-17-7-3-2-4-8-17/h2-11,13H,14H2,1H3,(H,23,26)/b15-11-.
What are the key properties of methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate has a molecular weight of 359.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 1130789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).