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

C28H25N3O2 — CID 3769070

IUPAC2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc(C)c3)c3ccccc23)c1
InChIInChI=1S/C28H25N3O2/c1-3-33-25-11-7-10-24(16-25)30-28(32)22(17-29)15-23-19-31(27-13-5-4-12-26(23)27)18-21-9-6-8-20(2)14-21/h4-16,19H,3,18H2,1-2H3,(H,30,32)
InChIKeyFUAKGAWOGOKCSR-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.94
Rot. Bonds7

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

2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 3769070) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID3769070
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc(C)c3)c3ccccc23)c1
InChIInChI=1S/C28H25N3O2/c1-3-33-25-11-7-10-24(16-25)30-28(32)22(17-29)15-23-19-31(27-13-5-4-12-26(23)27)18-21-9-6-8-20(2)14-21/h4-16,19H,3,18H2,1-2H3,(H,30,32)
InChIKeyFUAKGAWOGOKCSR-UHFFFAOYSA-N
XLogP5.94
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3385312
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (CID 3769070) is 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is CCOc1cccc(NC(=O)C(C#N)=Cc2cn(Cc3cccc(C)c3)c3ccccc23)c1.
What is the InChIKey of 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is FUAKGAWOGOKCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-3-33-25-11-7-10-24(16-25)30-28(32)22(17-29)15-23-19-31(27-13-5-4-12-26(23)27)18-21-9-6-8-20(2)14-21/h4-16,19H,3,18H2,1-2H3,(H,30,32).
What are the key properties of 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 435.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).