ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate

C21H18N2O3 — CID 137384972

IUPACethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C21H18N2O3/c1-3-26-21(24)15(13-22)12-16-14-23(20-7-5-4-6-19(16)20)17-8-10-18(25-2)11-9-17/h4-12,14H,3H2,1-2H3/b15-12+
InChIKeyOBQXSQCEWAIZQN-NTCAYCPXSA-N
MW346.39 g/mol
LogP4.11
Rot. Bonds5

About ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate (PubChem CID 137384972) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate
PubChem CID137384972
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C21H18N2O3/c1-3-26-21(24)15(13-22)12-16-14-23(20-7-5-4-6-19(16)20)17-8-10-18(25-2)11-9-17/h4-12,14H,3H2,1-2H3/b15-12+
InChIKeyOBQXSQCEWAIZQN-NTCAYCPXSA-N
XLogP4.11
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
N-Methyl-5-benzyloxyindole
CID 259196
1-(4-methoxyphenyl)-1H-indole
CID 775715
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
methyl (2E)-2-{[1-(2-phenoxyethyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6880792
2-cyano-3-(2-ethoxy-1-ethyl-1H-indol-3-yl)acrylamide
CID 878516
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
[2-(5-Methoxy-1-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44263956
2-(3-cyano-1H-indol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 951755
N-(4-methoxyphenyl)-3-(3-methylindol-1-yl)propanamide
CID 2809950
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,3-dimethyl-4(1H)-pyridinone
CID 3829344
(E)-1-(5-iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 56680470

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate (CID 137384972) is ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(-c2ccc(OC)cc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate?
The InChIKey is OBQXSQCEWAIZQN-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-26-21(24)15(13-22)12-16-14-23(20-7-5-4-6-19(16)20)17-8-10-18(25-2)11-9-17/h4-12,14H,3H2,1-2H3/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 137384972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).