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

C30H22N4O3 — CID 3950428

IUPAC2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C30H22N4O3/c1-20-13-14-27(29(15-20)34(36)37)32-30(35)23(17-31)16-24-19-33(28-12-5-4-11-26(24)28)18-22-9-6-8-21-7-2-3-10-25(21)22/h2-16,19H,18H2,1H3,(H,32,35)
InChIKeyMWBRUYIQRKMYOB-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.61
Rot. Bonds6

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

2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide (PubChem CID 3950428) has the molecular formula C30H22N4O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
PubChem CID3950428
Molecular FormulaC30H22N4O3
Molecular Weight486.53 g/mol
Exact Mass486.17
IUPAC Name2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C30H22N4O3/c1-20-13-14-27(29(15-20)34(36)37)32-30(35)23(17-31)16-24-19-33(28-12-5-4-11-26(24)28)18-22-9-6-8-21-7-2-3-10-25(21)22/h2-16,19H,18H2,1H3,(H,32,35)
InChIKeyMWBRUYIQRKMYOB-UHFFFAOYSA-N
XLogP6.61
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.61
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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Related Compounds

(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 4983870
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide (CID 3950428) is 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
The InChIKey is MWBRUYIQRKMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3/c1-20-13-14-27(29(15-20)34(36)37)32-30(35)23(17-31)16-24-19-33(28-12-5-4-11-26(24)28)18-22-9-6-8-21-7-2-3-10-25(21)22/h2-16,19H,18H2,1H3,(H,32,35).
What are the key properties of 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide?
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide has a molecular weight of 486.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3950428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).