2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid

C26H22FN3O4 — CID 175407734

IUPAC2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cn(C(=O)Cc3ccccc3C(=O)O)c3ccc(F)cc23)cc1
InChIInChI=1S/C26H22FN3O4/c1-2-16-7-10-19(11-8-16)28-26(34)29-22-15-30(23-12-9-18(27)14-21(22)23)24(31)13-17-5-3-4-6-20(17)25(32)33/h3-12,14-15H,2,13H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyKQAUWXASXKAXTE-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.57
Rot. Bonds6

About 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid

2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 175407734) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid
PubChem CID175407734
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cn(C(=O)Cc3ccccc3C(=O)O)c3ccc(F)cc23)cc1
InChIInChI=1S/C26H22FN3O4/c1-2-16-7-10-19(11-8-16)28-26(34)29-22-15-30(23-12-9-18(27)14-21(22)23)24(31)13-17-5-3-4-6-20(17)25(32)33/h3-12,14-15H,2,13H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyKQAUWXASXKAXTE-UHFFFAOYSA-N
XLogP5.57
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid (CID 175407734) is 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid is CCc1ccc(NC(=O)Nc2cn(C(=O)Cc3ccccc3C(=O)O)c3ccc(F)cc23)cc1.
What is the InChIKey of 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is KQAUWXASXKAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-2-16-7-10-19(11-8-16)28-26(34)29-22-15-30(23-12-9-18(27)14-21(22)23)24(31)13-17-5-3-4-6-20(17)25(32)33/h3-12,14-15H,2,13H2,1H3,(H,32,33)(H2,28,29,34).
What are the key properties of 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid?
2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 459.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 175407734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).