3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole

About 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole

3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole (PubChem CID 137087017) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole.

Molecular Properties

Compound Name	3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole
PubChem CID	137087017
Molecular Formula	C28H29FN4O
Molecular Weight	456.57 g/mol
Exact Mass	456.23
IUPAC Name	3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole
SMILES	C=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3ccc(C4CCNCC4)cc23)[nH]c1C
InChI	InChI=1S/C28H29FN4O/c1-4-5-23(20-12-21(29)15-22(13-20)34-3)24-16-27(31-17(24)2)28-25-14-19(6-7-26(25)32-33-28)18-8-10-30-11-9-18/h4-7,12-16,18,30-31H,1,8-11H2,2-3H3,(H,32,33)/b23-5-
InChIKey	GRAUIBRGEXBAGD-FPQMYIDKSA-N
XLogP	6.10
TPSA	65.73 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole?

The IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole (CID 137087017) is 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole.

What is the SMILES notation for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole?

The canonical SMILES for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole is C=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3ccc(C4CCNCC4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole?

The InChIKey is GRAUIBRGEXBAGD-FPQMYIDKSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-4-5-23(20-12-21(29)15-22(13-20)34-3)24-16-27(31-17(24)2)28-25-14-19(6-7-26(25)32-33-28)18-8-10-30-11-9-18/h4-7,12-16,18,30-31H,1,8-11H2,2-3H3,(H,32,33)/b23-5-.

What are the key properties of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole?

3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole has a molecular weight of 456.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-piperidin-4-yl-1H-indazole is sourced from PubChem (CID 137087017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).