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

C29H25FN4 — CID 145252154

IUPAC2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)CC
InChIInChI=1S/C29H25FN4/c1-4-18(5-2)14-19(6-3)20-10-11-26-23(16-20)29(34-33-26)27-17-24-25(32-27)12-13-31-28(24)21-8-7-9-22(30)15-21/h4,6-17,32H,1,5H2,2-3H3,(H,33,34)/b18-14+,19-6+
InChIKeyXETNVNALIKHQOD-KIRXAYOUSA-N
MW448.55 g/mol
LogP7.84
Rot. Bonds6

About 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

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 (PubChem CID 145252154) has the molecular formula C29H25FN4 and a molecular weight of 448.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
PubChem CID145252154
Molecular FormulaC29H25FN4
Molecular Weight448.55 g/mol
Exact Mass448.21
IUPAC Name2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)CC
InChIInChI=1S/C29H25FN4/c1-4-18(5-2)14-19(6-3)20-10-11-26-23(16-20)29(34-33-26)27-17-24-25(32-27)12-13-31-28(24)21-8-7-9-22(30)15-21/h4,6-17,32H,1,5H2,2-3H3,(H,33,34)/b18-14+,19-6+
InChIKeyXETNVNALIKHQOD-KIRXAYOUSA-N
XLogP7.84
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145247586
5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 145254288
(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
3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137114012
(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
5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
CID 137114147
(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145250956
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252238
(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 145246281
(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145248603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)CC.
What is the InChIKey of 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?
The InChIKey is XETNVNALIKHQOD-KIRXAYOUSA-N. The full InChI is InChI=1S/C29H25FN4/c1-4-18(5-2)14-19(6-3)20-10-11-26-23(16-20)29(34-33-26)27-17-24-25(32-27)12-13-31-28(24)21-8-7-9-22(30)15-21/h4,6-17,32H,1,5H2,2-3H3,(H,33,34)/b18-14+,19-6+.
What are the key properties of 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?
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 has a molecular weight of 448.55 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145252154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).