2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C20H18FNO3 — CID 167958360

IUPAC2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(CNC2Cc3ccc(C(=O)O)cc3C2)oc2ccc(F)cc12
InChIInChI=1S/C20H18FNO3/c1-11-17-9-15(21)4-5-18(17)25-19(11)10-22-16-7-12-2-3-13(20(23)24)6-14(12)8-16/h2-6,9,16,22H,7-8,10H2,1H3,(H,23,24)
InChIKeyFFKPWNXJIUNZIX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.84
Rot. Bonds4

About 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 167958360) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID167958360
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(CNC2Cc3ccc(C(=O)O)cc3C2)oc2ccc(F)cc12
InChIInChI=1S/C20H18FNO3/c1-11-17-9-15(21)4-5-18(17)25-19(11)10-22-16-7-12-2-3-13(20(23)24)6-14(12)8-16/h2-6,9,16,22H,7-8,10H2,1H3,(H,23,24)
InChIKeyFFKPWNXJIUNZIX-UHFFFAOYSA-N
XLogP3.84
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 167958360) is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(CNC2Cc3ccc(C(=O)O)cc3C2)oc2ccc(F)cc12.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is FFKPWNXJIUNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-11-17-9-15(21)4-5-18(17)25-19(11)10-22-16-7-12-2-3-13(20(23)24)6-14(12)8-16/h2-6,9,16,22H,7-8,10H2,1H3,(H,23,24).
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 167958360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).