1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea

C18H20FN5O2 — CID 58135473

IUPAC1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
SMILESCOc1ccc(F)cc1-c1ccc2c(NC(=O)NCCCN)n[nH]c2c1
InChIInChI=1S/C18H20FN5O2/c1-26-16-6-4-12(19)10-14(16)11-3-5-13-15(9-11)23-24-17(13)22-18(25)21-8-2-7-20/h3-6,9-10H,2,7-8,20H2,1H3,(H3,21,22,23,24,25)
InChIKeyABKMOISKWQXNKG-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea

1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea (PubChem CID 58135473) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
PubChem CID58135473
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
SMILESCOc1ccc(F)cc1-c1ccc2c(NC(=O)NCCCN)n[nH]c2c1
InChIInChI=1S/C18H20FN5O2/c1-26-16-6-4-12(19)10-14(16)11-3-5-13-15(9-11)23-24-17(13)22-18(25)21-8-2-7-20/h3-6,9-10H,2,7-8,20H2,1H3,(H3,21,22,23,24,25)
InChIKeyABKMOISKWQXNKG-UHFFFAOYSA-N
XLogP2.85
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea (CID 58135473) is 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea is COc1ccc(F)cc1-c1ccc2c(NC(=O)NCCCN)n[nH]c2c1.
What is the InChIKey of 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The InChIKey is ABKMOISKWQXNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-26-16-6-4-12(19)10-14(16)11-3-5-13-15(9-11)23-24-17(13)22-18(25)21-8-2-7-20/h3-6,9-10H,2,7-8,20H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea has a molecular weight of 357.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea is sourced from PubChem (CID 58135473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).