4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid

C23H15ClFNO3 — CID 121480641

IUPAC4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIInChI=1S/C23H15ClFNO3/c1-13-4-2-6-18(24)20(13)22(27)17-12-26(21-16(17)5-3-7-19(21)25)15-10-8-14(9-11-15)23(28)29/h2-12H,1H3,(H,28,29)
InChIKeyYWKQWQPXUJFBNY-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.66
Rot. Bonds4

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

4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid (PubChem CID 121480641) has the molecular formula C23H15ClFNO3 and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
PubChem CID121480641
Molecular FormulaC23H15ClFNO3
Molecular Weight407.83 g/mol
Exact Mass407.07
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIInChI=1S/C23H15ClFNO3/c1-13-4-2-6-18(24)20(13)22(27)17-12-26(21-16(17)5-3-7-19(21)25)15-10-8-14(9-11-15)23(28)29/h2-12H,1H3,(H,28,29)
InChIKeyYWKQWQPXUJFBNY-UHFFFAOYSA-N
XLogP5.66
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid (CID 121480641) is 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid?
The InChIKey is YWKQWQPXUJFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO3/c1-13-4-2-6-18(24)20(13)22(27)17-12-26(21-16(17)5-3-7-19(21)25)15-10-8-14(9-11-15)23(28)29/h2-12H,1H3,(H,28,29).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid has a molecular weight of 407.83 g/mol, XLogP of 5.66, 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)-7-fluoroindol-1-yl]benzoic acid is sourced from PubChem (CID 121480641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).