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

C28H25N3O — CID 17270746

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C28H25N3O/c1-3-22-11-4-6-13-26(22)30-28(32)23(17-29)16-24-19-31(27-14-7-5-12-25(24)27)18-21-10-8-9-20(2)15-21/h4-16,19H,3,18H2,1-2H3,(H,30,32)/b23-16+
InChIKeyKKERCTAYLRMUAP-XQNSMLJCSA-N
MW419.53 g/mol
LogP6.11
Rot. Bonds6

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

(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 17270746) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID17270746
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C28H25N3O/c1-3-22-11-4-6-13-26(22)30-28(32)23(17-29)16-24-19-31(27-14-7-5-12-25(24)27)18-21-10-8-9-20(2)15-21/h4-16,19H,3,18H2,1-2H3,(H,30,32)/b23-16+
InChIKeyKKERCTAYLRMUAP-XQNSMLJCSA-N
XLogP6.11
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.11
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

(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3950428
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (CID 17270746) is (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C/c1cn(Cc2cccc(C)c2)c2ccccc12.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is KKERCTAYLRMUAP-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H25N3O/c1-3-22-11-4-6-13-26(22)30-28(32)23(17-29)16-24-19-31(27-14-7-5-12-25(24)27)18-21-10-8-9-20(2)15-21/h4-16,19H,3,18H2,1-2H3,(H,30,32)/b23-16+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 17270746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).