N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

C27H19N5O — CID 3787991

IUPACN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccc(-n2c(NC(=O)C=Cc3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C27H19N5O/c1-18-11-14-20(15-12-18)32-26(31-24(33)16-13-19-7-3-2-4-8-19)21(17-28)25-27(32)30-23-10-6-5-9-22(23)29-25/h2-16H,1H3,(H,31,33)
InChIKeyVDBKQFZDVAWQSD-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.41
Rot. Bonds4

About N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (PubChem CID 3787991) has the molecular formula C27H19N5O and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
PubChem CID3787991
Molecular FormulaC27H19N5O
Molecular Weight429.48 g/mol
Exact Mass429.16
IUPAC NameN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccc(-n2c(NC(=O)C=Cc3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C27H19N5O/c1-18-11-14-20(15-12-18)32-26(31-24(33)16-13-19-7-3-2-4-8-19)21(17-28)25-27(32)30-23-10-6-5-9-22(23)29-25/h2-16H,1H3,(H,31,33)
InChIKeyVDBKQFZDVAWQSD-UHFFFAOYSA-N
XLogP5.41
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (CID 3787991) is N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is Cc1ccc(-n2c(NC(=O)C=Cc3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
The InChIKey is VDBKQFZDVAWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O/c1-18-11-14-20(15-12-18)32-26(31-24(33)16-13-19-7-3-2-4-8-19)21(17-28)25-27(32)30-23-10-6-5-9-22(23)29-25/h2-16H,1H3,(H,31,33).
What are the key properties of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?
N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 429.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3787991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).