(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C27H22ClN3O — CID 126235881

IUPAC(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(Cc2ccccc2Cl)c2ccccc12)c1ccccc1
InChIInChI=1S/C27H22ClN3O/c1-19(20-9-3-2-4-10-20)30-27(32)22(16-29)15-23-18-31(26-14-8-6-12-24(23)26)17-21-11-5-7-13-25(21)28/h2-15,18-19H,17H2,1H3,(H,30,32)/b22-15-/t19-/m1/s1
InChIKeySWKKZJFKAQWYRM-MLPWYGTASA-N
MW439.95 g/mol
LogP6.13
Rot. Bonds6

About (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126235881) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126235881
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(Cc2ccccc2Cl)c2ccccc12)c1ccccc1
InChIInChI=1S/C27H22ClN3O/c1-19(20-9-3-2-4-10-20)30-27(32)22(16-29)15-23-18-31(26-14-8-6-12-24(23)26)17-21-11-5-7-13-25(21)28/h2-15,18-19H,17H2,1H3,(H,30,32)/b22-15-/t19-/m1/s1
InChIKeySWKKZJFKAQWYRM-MLPWYGTASA-N
XLogP6.13
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.13
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'}

Analyze (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251981
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
CID 3790731
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 51064390

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126235881) is (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cn(Cc2ccccc2Cl)c2ccccc12)c1ccccc1.
What is the InChIKey of (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is SWKKZJFKAQWYRM-MLPWYGTASA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-19(20-9-3-2-4-10-20)30-27(32)22(16-29)15-23-18-31(26-14-8-6-12-24(23)26)17-21-11-5-7-13-25(21)28/h2-15,18-19H,17H2,1H3,(H,30,32)/b22-15-/t19-/m1/s1.
What are the key properties of (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).