3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole

C28H22FN3 — CID 137102853

IUPAC3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
SMILESC=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cccc4[nH]3)c2c1
InChIInChI=1S/C28H22FN3/c1-3-5-7-18(4-2)20-12-15-26-24(16-20)28(32-31-26)27-17-23-22(8-6-9-25(23)30-27)19-10-13-21(29)14-11-19/h3-17,30H,1H2,2H3,(H,31,32)/b7-5-,18-4+
InChIKeyHKGWGEJJVMDKTM-IEEHNQBISA-N
MW419.50 g/mol
LogP7.66
Rot. Bonds5

About 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole

3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole (PubChem CID 137102853) has the molecular formula C28H22FN3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
PubChem CID137102853
Molecular FormulaC28H22FN3
Molecular Weight419.50 g/mol
Exact Mass419.18
IUPAC Name3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
SMILESC=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cccc4[nH]3)c2c1
InChIInChI=1S/C28H22FN3/c1-3-5-7-18(4-2)20-12-15-26-24(16-20)28(32-31-26)27-17-23-22(8-6-9-25(23)30-27)19-10-13-21(29)14-11-19/h3-17,30H,1H2,2H3,(H,31,32)/b7-5-,18-4+
InChIKeyHKGWGEJJVMDKTM-IEEHNQBISA-N
XLogP7.66
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248160
2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 145252058
(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
CID 145248012
(Z)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 145252729
(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 137087673
2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145252154
(2E,4E)-2-ethenyl-N-ethyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145252181
5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137113395
5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 137088527
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 137112975
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137113403
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115531

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole?
The IUPAC name of 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole (CID 137102853) is 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole is C=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cccc4[nH]3)c2c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole?
The InChIKey is HKGWGEJJVMDKTM-IEEHNQBISA-N. The full InChI is InChI=1S/C28H22FN3/c1-3-5-7-18(4-2)20-12-15-26-24(16-20)28(32-31-26)27-17-23-22(8-6-9-25(23)30-27)19-10-13-21(29)14-11-19/h3-17,30H,1H2,2H3,(H,31,32)/b7-5-,18-4+.
What are the key properties of 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole?
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole has a molecular weight of 419.50 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole is sourced from PubChem (CID 137102853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).