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

C24H20FN3O3 — CID 175407691

IUPAC2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cn(-c3ccccc3C(=O)O)c3ccc(F)cc23)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-15-7-10-17(11-8-15)26-24(31)27-20-14-28(22-12-9-16(25)13-19(20)22)21-6-4-3-5-18(21)23(29)30/h3-14H,2H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyWREWWZZTNULWSE-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.67
Rot. Bonds5

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

2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid (PubChem CID 175407691) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
PubChem CID175407691
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cn(-c3ccccc3C(=O)O)c3ccc(F)cc23)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-15-7-10-17(11-8-15)26-24(31)27-20-14-28(22-12-9-16(25)13-19(20)22)21-6-4-3-5-18(21)23(29)30/h3-14H,2H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyWREWWZZTNULWSE-UHFFFAOYSA-N
XLogP5.67
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
2-[(3,5-difluorophenyl)carbamoylamino]benzoic acid
CID 61189563
1-(2,6-difluorophenyl)-3-(4-ethylphenyl)urea
CID 108991509
[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175407791
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-(4-ethylphenyl)urea
CID 50796887
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid (CID 175407691) is 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid is CCc1ccc(NC(=O)Nc2cn(-c3ccccc3C(=O)O)c3ccc(F)cc23)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid?
The InChIKey is WREWWZZTNULWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-2-15-7-10-17(11-8-15)26-24(31)27-20-14-28(22-12-9-16(25)13-19(20)22)21-6-4-3-5-18(21)23(29)30/h3-14H,2H2,1H3,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid?
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid is sourced from PubChem (CID 175407691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).