2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid

C20H16F2N2O3 — CID 57396988

IUPAC2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H16F2N2O3/c21-13-3-1-12(2-4-13)10-23-8-7-15-16-9-14(22)5-6-17(16)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26)
InChIKeyFLAUJYDYJZIENE-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.20
Rot. Bonds4

About 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid

2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (PubChem CID 57396988) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
PubChem CID57396988
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H16F2N2O3/c21-13-3-1-12(2-4-13)10-23-8-7-15-16-9-14(22)5-6-17(16)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26)
InChIKeyFLAUJYDYJZIENE-UHFFFAOYSA-N
XLogP3.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.20
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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Related Compounds

Setipiprant
CID 49843471
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
3-Amidinobenzylindole carboxamide 1
CID 9894607
ECE Inhibitor, 6
CID 10226317
3-[(11as)-6-(4-Fluorobenzyl)-1,3-Dioxo-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indol-2(3h)-Yl]propanoic Acid
CID 91936958
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 11676638
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 50898841
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (CID 57396988) is 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The InChIKey is FLAUJYDYJZIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c21-13-3-1-12(2-4-13)10-23-8-7-15-16-9-14(22)5-6-17(16)24(11-18(25)26)19(15)20(23)27/h1-6,9H,7-8,10-11H2,(H,25,26).
What are the key properties of 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid has a molecular weight of 370.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid is sourced from PubChem (CID 57396988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).