N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide

C27H21FN4O2 — CID 3801482

IUPACN-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C27H21FN4O2/c28-22-10-12-23(13-11-22)31-26(33)18-32-17-21(24-8-4-5-9-25(24)32)14-20(15-29)27(34)30-16-19-6-2-1-3-7-19/h1-14,17H,16,18H2,(H,30,34)(H,31,33)
InChIKeyZHXMOPWLEBBMJP-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.64
Rot. Bonds7

About N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide

N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide (PubChem CID 3801482) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
PubChem CID3801482
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC NameN-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C27H21FN4O2/c28-22-10-12-23(13-11-22)31-26(33)18-32-17-21(24-8-4-5-9-25(24)32)14-20(15-29)27(34)30-16-19-6-2-1-3-7-19/h1-14,17H,16,18H2,(H,30,34)(H,31,33)
InChIKeyZHXMOPWLEBBMJP-UHFFFAOYSA-N
XLogP4.64
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.64
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

2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 2983602
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
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
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide (CID 3801482) is N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide is N#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The InChIKey is ZHXMOPWLEBBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-22-10-12-23(13-11-22)31-26(33)18-32-17-21(24-8-4-5-9-25(24)32)14-20(15-29)27(34)30-16-19-6-2-1-3-7-19/h1-14,17H,16,18H2,(H,30,34)(H,31,33).
What are the key properties of N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide has a molecular weight of 452.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3801482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).