5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C27H20FN5O — CID 137115283

IUPAC5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)c1
InChIInChI=1S/C27H20FN5O/c1-34-20-9-16(7-18(28)11-20)21-3-2-4-24-22(21)12-26(31-24)27-23-10-15(5-6-25(23)32-33-27)17-8-19(29)14-30-13-17/h2-14,31H,29H2,1H3,(H,32,33)
InChIKeyXXCWPUQLADSTJI-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.17
Rot. Bonds4

About 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine

5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137115283) has the molecular formula C27H20FN5O and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
PubChem CID137115283
Molecular FormulaC27H20FN5O
Molecular Weight449.49 g/mol
Exact Mass449.17
IUPAC Name5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)c1
InChIInChI=1S/C27H20FN5O/c1-34-20-9-16(7-18(28)11-20)21-3-2-4-24-22(21)12-26(31-24)27-23-10-15(5-6-25(23)32-33-27)17-8-19(29)14-30-13-17/h2-14,31H,29H2,1H3,(H,32,33)
InChIKeyXXCWPUQLADSTJI-UHFFFAOYSA-N
XLogP6.17
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The IUPAC name of 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 137115283) is 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine.
What is the SMILES notation for 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The canonical SMILES for 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)c1.
What is the InChIKey of 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The InChIKey is XXCWPUQLADSTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O/c1-34-20-9-16(7-18(28)11-20)21-3-2-4-24-22(21)12-26(31-24)27-23-10-15(5-6-25(23)32-33-27)17-8-19(29)14-30-13-17/h2-14,31H,29H2,1H3,(H,32,33).
What are the key properties of 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 449.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137115283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).