ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate

C22H22N2O2 — CID 163482206

IUPACethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1(C)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-3-26-21(25)18(14-23)13-22(2)16-24(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)22/h4-13H,3,15-16H2,1-2H3/b18-13+
InChIKeyCFNFBPBNVOJRKA-QGOAFFKASA-N
MW346.43 g/mol
LogP3.98
Rot. Bonds5

About ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate

ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate (PubChem CID 163482206) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate
PubChem CID163482206
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1(C)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-3-26-21(25)18(14-23)13-22(2)16-24(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)22/h4-13H,3,15-16H2,1-2H3/b18-13+
InChIKeyCFNFBPBNVOJRKA-QGOAFFKASA-N
XLogP3.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
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

ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
CID 45353226
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
CID 6926330
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
CID 160518794
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate (CID 163482206) is ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/C1(C)CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is CFNFBPBNVOJRKA-QGOAFFKASA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-26-21(25)18(14-23)13-22(2)16-24(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)22/h4-13H,3,15-16H2,1-2H3/b18-13+.
What are the key properties of ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 163482206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).