methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate

C21H16FN3O3 — CID 1097971

IUPACmethyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H16FN3O3/c1-28-20(26)13-25-12-15(18-4-2-3-5-19(18)25)10-14(11-23)21(27)24-17-8-6-16(22)7-9-17/h2-10,12H,13H2,1H3,(H,24,27)/b14-10+
InChIKeyPTDDNPSQUQIRHY-GXDHUFHOSA-N
MW377.38 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate

methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate (PubChem CID 1097971) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
PubChem CID1097971
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H16FN3O3/c1-28-20(26)13-25-12-15(18-4-2-3-5-19(18)25)10-14(11-23)21(27)24-17-8-6-16(22)7-9-17/h2-10,12H,13H2,1H3,(H,24,27)/b14-10+
InChIKeyPTDDNPSQUQIRHY-GXDHUFHOSA-N
XLogP3.50
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.50
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-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate 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
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
(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
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 2983602
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 71833235
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate (CID 1097971) is methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The InChIKey is PTDDNPSQUQIRHY-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-28-20(26)13-25-12-15(18-4-2-3-5-19(18)25)10-14(11-23)21(27)24-17-8-6-16(22)7-9-17/h2-10,12H,13H2,1H3,(H,24,27)/b14-10+.
What are the key properties of methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate has a molecular weight of 377.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 1097971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).