(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C25H21N3O — CID 27520772

IUPAC(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2C)c1ccccc1
InChIInChI=1S/C25H21N3O/c1-17(19-8-4-3-5-9-19)27-25(29)20(16-26)14-18-12-13-24-22(15-18)21-10-6-7-11-23(21)28(24)2/h3-15,17H,1-2H3,(H,27,29)/b20-14+/t17-/m0/s1
InChIKeyRHVGMOZRHXXTBH-TYSUYXETSA-N
MW379.46 g/mol
LogP5.12
Rot. Bonds4

About (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 27520772) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID27520772
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2C)c1ccccc1
InChIInChI=1S/C25H21N3O/c1-17(19-8-4-3-5-9-19)27-25(29)20(16-26)14-18-12-13-24-22(15-18)21-10-6-7-11-23(21)28(24)2/h3-15,17H,1-2H3,(H,27,29)/b20-14+/t17-/m0/s1
InChIKeyRHVGMOZRHXXTBH-TYSUYXETSA-N
XLogP5.12
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.12
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

N-[(E)-1-(9-methylcarbazol-3-yl)-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
CID 5338174
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
methyl 4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]benzoate
CID 2438064
(Z)-2-cyano-N-[(1R)-1-phenylethyl]-3-thiophen-3-ylprop-2-enamide
CID 94841504
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 27520772) is (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2C)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is RHVGMOZRHXXTBH-TYSUYXETSA-N. The full InChI is InChI=1S/C25H21N3O/c1-17(19-8-4-3-5-9-19)27-25(29)20(16-26)14-18-12-13-24-22(15-18)21-10-6-7-11-23(21)28(24)2/h3-15,17H,1-2H3,(H,27,29)/b20-14+/t17-/m0/s1.
What are the key properties of (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 27520772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).