4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid

C24H19ClFNO3 — CID 122454778

IUPAC4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCC1CC21
InChIInChI=1S/C24H19ClFNO3/c1-12-3-2-4-18(25)21(12)23(28)17-11-27(22-15(17)7-5-13-9-16(13)22)20-8-6-14(24(29)30)10-19(20)26/h2-4,6,8,10-11,13,16H,5,7,9H2,1H3,(H,29,30)
InChIKeyWWTHXIKQBDGWDT-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.56
Rot. Bonds4

About 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid

4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454778) has the molecular formula C24H19ClFNO3 and a molecular weight of 423.87 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
PubChem CID122454778
Molecular FormulaC24H19ClFNO3
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCC1CC21
InChIInChI=1S/C24H19ClFNO3/c1-12-3-2-4-18(25)21(12)23(28)17-11-27(22-15(17)7-5-13-9-16(13)22)20-8-6-14(24(29)30)10-19(20)26/h2-4,6,8,10-11,13,16H,5,7,9H2,1H3,(H,29,30)
InChIKeyWWTHXIKQBDGWDT-UHFFFAOYSA-N
XLogP5.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
CID 122454553
4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 121470718
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid
CID 144859813
4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
CID 122454732
3-[(2-chloro-6-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505698
4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118285923
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
CID 118142070
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
(2-chloro-6-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757029

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid (CID 122454778) is 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2c1CCC1CC21.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid?
The InChIKey is WWTHXIKQBDGWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO3/c1-12-3-2-4-18(25)21(12)23(28)17-11-27(22-15(17)7-5-13-9-16(13)22)20-8-6-14(24(29)30)10-19(20)26/h2-4,6,8,10-11,13,16H,5,7,9H2,1H3,(H,29,30).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid has a molecular weight of 423.87 g/mol, XLogP of 5.56, 4 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-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).