4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid

C25H16ClF2NO3 — CID 121470718

IUPAC4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C25H16ClF2NO3/c26-18-5-1-3-15(13-7-8-13)22(18)24(30)17-12-29(23-16(17)4-2-6-19(23)27)21-10-9-14(25(31)32)11-20(21)28/h1-6,9-13H,7-8H2,(H,31,32)
InChIKeyBWEYKQDCLHEKOB-UHFFFAOYSA-N
MW451.86 g/mol
LogP6.37
Rot. Bonds5

About 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid

4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid (PubChem CID 121470718) has the molecular formula C25H16ClF2NO3 and a molecular weight of 451.86 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
PubChem CID121470718
Molecular FormulaC25H16ClF2NO3
Molecular Weight451.86 g/mol
Exact Mass451.08
IUPAC Name4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C25H16ClF2NO3/c26-18-5-1-3-15(13-7-8-13)22(18)24(30)17-12-29(23-16(17)4-2-6-19(23)27)21-10-9-14(25(31)32)11-20(21)28/h1-6,9-13H,7-8H2,(H,31,32)
InChIKeyBWEYKQDCLHEKOB-UHFFFAOYSA-N
XLogP6.37
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
CID 122454778
4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
CID 122454553
(2-chloro-6-fluorophenyl)-(2-cyclobutylphenyl)methanone
CID 115813620
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
CID 118142070
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053
4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
CID 122454732
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid (CID 121470718) is 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c32)c(F)c1.
What is the InChIKey of 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The InChIKey is BWEYKQDCLHEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2NO3/c26-18-5-1-3-15(13-7-8-13)22(18)24(30)17-12-29(23-16(17)4-2-6-19(23)27)21-10-9-14(25(31)32)11-20(21)28/h1-6,9-13H,7-8H2,(H,31,32).
What are the key properties of 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid has a molecular weight of 451.86 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 121470718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).