(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide

C27H22N2O2 — CID 177474276

IUPAC(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide
SMILESCCONC(=O)/C(C#Cc1ccccc1)=C(/c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22N2O2/c1-2-31-29-27(30)23(18-17-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)25-19-22-15-9-10-16-24(22)28-25/h3-16,19,28H,2H2,1H3,(H,29,30)/b26-23-
InChIKeyBVSYBMZZANPBIW-RWEWTDSWSA-N
MW406.49 g/mol
LogP5.09
Rot. Bonds5

About (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide

(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide (PubChem CID 177474276) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide.

Molecular Properties

Compound Name(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide
PubChem CID177474276
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide
SMILESCCONC(=O)/C(C#Cc1ccccc1)=C(/c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22N2O2/c1-2-31-29-27(30)23(18-17-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)25-19-22-15-9-10-16-24(22)28-25/h3-16,19,28H,2H2,1H3,(H,29,30)/b26-23-
InChIKeyBVSYBMZZANPBIW-RWEWTDSWSA-N
XLogP5.09
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
butyl 1H-indole-2-carboxylate
CID 54052397
ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
CID 127044923
ethane;1H-indole-2-carboxylic acid
CID 91052830
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7713498
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
CID 90551749
N-ethoxy-3-phenylprop-2-yn-1-amine
CID 64975006
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 43421002
N-(3-ethoxycyclobutyl)-1H-indole-2-carboxamide
CID 102612122

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide?
The IUPAC name of (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide (CID 177474276) is (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide.
What is the SMILES notation for (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide?
The canonical SMILES for (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide is CCONC(=O)/C(C#Cc1ccccc1)=C(/c1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide?
The InChIKey is BVSYBMZZANPBIW-RWEWTDSWSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-2-31-29-27(30)23(18-17-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)25-19-22-15-9-10-16-24(22)28-25/h3-16,19,28H,2H2,1H3,(H,29,30)/b26-23-.
What are the key properties of (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide?
(2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide has a molecular weight of 406.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-ethoxy-2-[1H-indol-2-yl(phenyl)methylidene]-4-phenylbut-3-ynamide is sourced from PubChem (CID 177474276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).