2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C14H15FN2O2 — CID 91054808

IUPAC2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C14H15FN2O2/c1-16-5-4-13-11(7-16)10-6-9(15)2-3-12(10)17(13)8-14(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHEQHVABPBPHFAP-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.85
Rot. Bonds2

About 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 91054808) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID91054808
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C14H15FN2O2/c1-16-5-4-13-11(7-16)10-6-9(15)2-3-12(10)17(13)8-14(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHEQHVABPBPHFAP-UHFFFAOYSA-N
XLogP1.85
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 91054808) is 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is HEQHVABPBPHFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-16-5-4-13-11(7-16)10-6-9(15)2-3-12(10)17(13)8-14(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 262.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 91054808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).