2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole

C33H28N4S — CID 145254994

IUPAC2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole
SMILESC=C(/C=c1/c(-c2cc3c(-c4ccsc4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCc2ccccc2)c1
InChIInChI=1S/C33H28N4S/c1-3-30-29(16-22(2)26-17-24(19-34-20-26)13-12-23-8-5-4-6-9-23)33(37-36-30)32-18-28-27(25-14-15-38-21-25)10-7-11-31(28)35-32/h3-11,14-21,35-36H,2,12-13H2,1H3/b29-16+,30-3+
InChIKeyLGVSYHIEBASYLD-CODVKLMASA-N
MW512.68 g/mol
LogP6.76
Rot. Bonds7

About 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole

2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole (PubChem CID 145254994) has the molecular formula C33H28N4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole.

Molecular Properties

Compound Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole
PubChem CID145254994
Molecular FormulaC33H28N4S
Molecular Weight512.68 g/mol
Exact Mass512.20
IUPAC Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole
SMILESC=C(/C=c1/c(-c2cc3c(-c4ccsc4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCc2ccccc2)c1
InChIInChI=1S/C33H28N4S/c1-3-30-29(16-22(2)26-17-24(19-34-20-26)13-12-23-8-5-4-6-9-23)33(37-36-30)32-18-28-27(25-14-15-38-21-25)10-7-11-31(28)35-32/h3-11,14-21,35-36H,2,12-13H2,1H3/b29-16+,30-3+
InChIKeyLGVSYHIEBASYLD-CODVKLMASA-N
XLogP6.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4E,5E)-5-ethylidene-4-(2-pyrazin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole
CID 145254867
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137102925
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145246296
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145247540
2-[(4E,5E)-5-ethylidene-4-[2-(5-ethyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247705
5-(5-phenylmethoxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137115143
N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 137103204
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145246024
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145247739
5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
CID 137115075
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145247736

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole?
The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole (CID 145254994) is 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole.
What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole?
The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole is C=C(/C=c1/c(-c2cc3c(-c4ccsc4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CCc2ccccc2)c1.
What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole?
The InChIKey is LGVSYHIEBASYLD-CODVKLMASA-N. The full InChI is InChI=1S/C33H28N4S/c1-3-30-29(16-22(2)26-17-24(19-34-20-26)13-12-23-8-5-4-6-9-23)33(37-36-30)32-18-28-27(25-14-15-38-21-25)10-7-11-31(28)35-32/h3-11,14-21,35-36H,2,12-13H2,1H3/b29-16+,30-3+.
What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole?
2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole has a molecular weight of 512.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5E)-5-ethylidene-4-[2-[5-(2-phenylethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-3-yl-1H-indole is sourced from PubChem (CID 145254994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).