2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide

C27H22N4O3 — CID 1278863

IUPAC2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1
InChIInChI=1S/C27H22N4O3/c1-18-6-5-7-22(14-18)29-27(32)21(16-28)15-25-19(2)30(26-9-4-3-8-24(25)26)17-20-10-12-23(13-11-20)31(33)34/h3-15H,17H2,1-2H3,(H,29,32)
InChIKeyZZBAOBWYSZPUBM-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.76
Rot. Bonds6

About 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 1278863) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID1278863
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1
InChIInChI=1S/C27H22N4O3/c1-18-6-5-7-22(14-18)29-27(32)21(16-28)15-25-19(2)30(26-9-4-3-8-24(25)26)17-20-10-12-23(13-11-20)31(33)34/h3-15H,17H2,1-2H3,(H,29,32)
InChIKeyZZBAOBWYSZPUBM-UHFFFAOYSA-N
XLogP5.76
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide (CID 1278863) is 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1.
What is the InChIKey of 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is ZZBAOBWYSZPUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18-6-5-7-22(14-18)29-27(32)21(16-28)15-25-19(2)30(26-9-4-3-8-24(25)26)17-20-10-12-23(13-11-20)31(33)34/h3-15H,17H2,1-2H3,(H,29,32).
What are the key properties of 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 1278863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).