1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid

C13H14FNO3 — CID 83066334

IUPAC1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C13H14FNO3/c1-2-15(8-16)13(12(17)18)7-6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyWVJFINLQOXZRQU-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.53
Rot. Bonds4

About 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid

1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid (PubChem CID 83066334) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid
PubChem CID83066334
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C13H14FNO3/c1-2-15(8-16)13(12(17)18)7-6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyWVJFINLQOXZRQU-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)pentanoic acid
CID 83069818
(1R)-1-amino-4-fluoro-2,3-dihydroindene-1-carboxylic acid
CID 97055121
2-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetaldehyde
CID 114795365
4-fluoro-1-(2,4,5-trimethylphenyl)-2,3-dihydroinden-1-ol
CID 83069257
2-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-2-methylpropanoic acid
CID 83069348
1-(ethylaminomethyl)-4-fluoro-2,3-dihydroinden-1-ol
CID 83070139
4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
CID 63687427
4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid
CID 83069177
methyl 1-(ethylamino)-4-fluoro-2,3-dihydroindene-1-carboxylate
CID 83066492
2-[ethyl(formyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 55231808
ethyl 4-fluoro-1-(propan-2-ylamino)-2,3-dihydroindene-1-carboxylate
CID 83066332
(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate
CID 89475100

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid (CID 83066334) is 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid is CCN(C=O)C1(C(=O)O)CCc2c(F)cccc21.
What is the InChIKey of 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is WVJFINLQOXZRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-15(8-16)13(12(17)18)7-6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 83066334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).