(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

C22H18FN3O — CID 1146055

IUPAC(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C22H18FN3O/c23-20-7-3-1-5-15(20)13-26-14-17(19-6-2-4-8-21(19)26)11-16(12-24)22(27)25-18-9-10-18/h1-8,11,14,18H,9-10,13H2,(H,25,27)/b16-11+
InChIKeyMMARYALKHCEUFO-LFIBNONCSA-N
MW359.40 g/mol
LogP4.01
Rot. Bonds5

About (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 1146055) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID1146055
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C22H18FN3O/c23-20-7-3-1-5-15(20)13-26-14-17(19-6-2-4-8-21(19)26)11-16(12-24)22(27)25-18-9-10-18/h1-8,11,14,18H,9-10,13H2,(H,25,27)/b16-11+
InChIKeyMMARYALKHCEUFO-LFIBNONCSA-N
XLogP4.01
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3142047
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234754
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126212174
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (CID 1146055) is (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NC1CC1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is MMARYALKHCEUFO-LFIBNONCSA-N. The full InChI is InChI=1S/C22H18FN3O/c23-20-7-3-1-5-15(20)13-26-14-17(19-6-2-4-8-21(19)26)11-16(12-24)22(27)25-18-9-10-18/h1-8,11,14,18H,9-10,13H2,(H,25,27)/b16-11+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 359.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 1146055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).