2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide

C20H17N3O2 — CID 71950270

IUPAC2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-18-8-5-7-16(12-18)23-20(24)15(13-21)11-17-10-14-6-3-4-9-19(14)22-17/h3-12,22H,2H2,1H3,(H,23,24)
InChIKeyYSIFIRFGHXGHFM-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.11
Rot. Bonds5

About 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide

2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide (PubChem CID 71950270) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide
PubChem CID71950270
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-18-8-5-7-16(12-18)23-20(24)15(13-21)11-17-10-14-6-3-4-9-19(14)22-17/h3-12,22H,2H2,1H3,(H,23,24)
InChIKeyYSIFIRFGHXGHFM-UHFFFAOYSA-N
XLogP4.11
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
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

4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374534
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126019855
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide (CID 71950270) is 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide is CCOc1cccc(NC(=O)C(C#N)=Cc2cc3ccccc3[nH]2)c1.
What is the InChIKey of 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide?
The InChIKey is YSIFIRFGHXGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-25-18-8-5-7-16(12-18)23-20(24)15(13-21)11-17-10-14-6-3-4-9-19(14)22-17/h3-12,22H,2H2,1H3,(H,23,24).
What are the key properties of 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide?
2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide has a molecular weight of 331.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide is sourced from PubChem (CID 71950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).