3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol

C18H19FN2O — CID 58303967

IUPAC3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol
SMILESCn1cc(CCNCc2ccccc2)c2c(O)c(F)ccc21
InChIInChI=1S/C18H19FN2O/c1-21-12-14(17-16(21)8-7-15(19)18(17)22)9-10-20-11-13-5-3-2-4-6-13/h2-8,12,20,22H,9-11H2,1H3
InChIKeyGUDBDIICIMGQAU-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol

3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol (PubChem CID 58303967) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol.

Molecular Properties

Compound Name3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol
PubChem CID58303967
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol
SMILESCn1cc(CCNCc2ccccc2)c2c(O)c(F)ccc21
InChIInChI=1S/C18H19FN2O/c1-21-12-14(17-16(21)8-7-15(19)18(17)22)9-10-20-11-13-5-3-2-4-6-13/h2-8,12,20,22H,9-11H2,1H3
InChIKeyGUDBDIICIMGQAU-UHFFFAOYSA-N
XLogP3.36
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol?
The IUPAC name of 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol (CID 58303967) is 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol.
What is the SMILES notation for 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol?
The canonical SMILES for 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol is Cn1cc(CCNCc2ccccc2)c2c(O)c(F)ccc21.
What is the InChIKey of 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol?
The InChIKey is GUDBDIICIMGQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-21-12-14(17-16(21)8-7-15(19)18(17)22)9-10-20-11-13-5-3-2-4-6-13/h2-8,12,20,22H,9-11H2,1H3.
What are the key properties of 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol?
3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol has a molecular weight of 298.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol is sourced from PubChem (CID 58303967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).