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

C33H32FN5 — CID 145254677

IUPAC2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCCCC2)c1
InChIInChI=1S/C33H32FN5/c1-3-30-29(15-22(2)25-16-23(19-35-20-25)21-39-13-5-4-6-14-39)33(38-37-30)32-18-28-27(11-8-12-31(28)36-32)24-9-7-10-26(34)17-24/h3,7-12,15-20,36-37H,2,4-6,13-14,21H2,1H3/b29-15+,30-3+
InChIKeyHITLAVPIOHDJAP-CQRAPECASA-N
MW517.65 g/mol
LogP6.04
Rot. Bonds6

About 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

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 (PubChem CID 145254677) has the molecular formula C33H32FN5 and a molecular weight of 517.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
PubChem CID145254677
Molecular FormulaC33H32FN5
Molecular Weight517.65 g/mol
Exact Mass517.26
IUPAC Name2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCCCC2)c1
InChIInChI=1S/C33H32FN5/c1-3-30-29(15-22(2)25-16-23(19-35-20-25)21-39-13-5-4-6-14-39)33(38-37-30)32-18-28-27(11-8-12-31(28)36-32)24-9-7-10-26(34)17-24/h3,7-12,15-20,36-37H,2,4-6,13-14,21H2,1H3/b29-15+,30-3+
InChIKeyHITLAVPIOHDJAP-CQRAPECASA-N
XLogP6.04
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
CID 145247490
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
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
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115531
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
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
1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145249879
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
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
CID 137115754
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
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-4-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247581
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=c1/c(-c2cc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is HITLAVPIOHDJAP-CQRAPECASA-N. The full InChI is InChI=1S/C33H32FN5/c1-3-30-29(15-22(2)25-16-23(19-35-20-25)21-39-13-5-4-6-14-39)33(38-37-30)32-18-28-27(11-8-12-31(28)36-32)24-9-7-10-26(34)17-24/h3,7-12,15-20,36-37H,2,4-6,13-14,21H2,1H3/b29-15+,30-3+.
What are the key properties of 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?
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 has a molecular weight of 517.65 g/mol, XLogP of 6.04, 6 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-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole is sourced from PubChem (CID 145254677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).