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

C20H17FN2O3 — CID 11717304

IUPAC2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17FN2O3/c21-14-6-7-17-15(10-14)16-11-22(20(26)13-4-2-1-3-5-13)9-8-18(16)23(17)12-19(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyOVUVHMKJQLPYDR-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.06
Rot. Bonds3

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

2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11717304) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11717304
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17FN2O3/c21-14-6-7-17-15(10-14)16-11-22(20(26)13-4-2-1-3-5-13)9-8-18(16)23(17)12-19(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyOVUVHMKJQLPYDR-UHFFFAOYSA-N
XLogP3.06
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.06
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-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11717304) is 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is OVUVHMKJQLPYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-14-6-7-17-15(10-14)16-11-22(20(26)13-4-2-1-3-5-13)9-8-18(16)23(17)12-19(24)25/h1-7,10H,8-9,11-12H2,(H,24,25).
What are the key properties of 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 352.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11717304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).