3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C19H17ClFNO3 — CID 66798449

IUPAC3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCCN(C(=O)c1cc(F)ccc1Cl)C1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H17ClFNO3/c1-2-22(18(23)15-10-13(21)6-7-16(15)20)17-8-5-11-3-4-12(19(24)25)9-14(11)17/h3-4,6-7,9-10,17H,2,5,8H2,1H3,(H,24,25)
InChIKeyDLDMJMUVBQEAOY-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.33
Rot. Bonds4

About 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 66798449) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID66798449
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCCN(C(=O)c1cc(F)ccc1Cl)C1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H17ClFNO3/c1-2-22(18(23)15-10-13(21)6-7-16(15)20)17-8-5-11-3-4-12(19(24)25)9-14(11)17/h3-4,6-7,9-10,17H,2,5,8H2,1H3,(H,24,25)
InChIKeyDLDMJMUVBQEAOY-UHFFFAOYSA-N
XLogP4.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 66798449) is 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is CCN(C(=O)c1cc(F)ccc1Cl)C1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is DLDMJMUVBQEAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-2-22(18(23)15-10-13(21)6-7-16(15)20)17-8-5-11-3-4-12(19(24)25)9-14(11)17/h3-4,6-7,9-10,17H,2,5,8H2,1H3,(H,24,25).
What are the key properties of 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 361.80 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorobenzoyl)-ethylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 66798449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).