4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid

C27H17ClF4N2O4 — CID 73295254

IUPAC4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1
InChIInChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38)
InChIKeyLPBGSTHUDBPARL-UHFFFAOYSA-N
MW544.89 g/mol
LogP6.35
Rot. Bonds4

About 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid

4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295254) has the molecular formula C27H17ClF4N2O4 and a molecular weight of 544.89 g/mol. Its IUPAC name is 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid
PubChem CID73295254
Molecular FormulaC27H17ClF4N2O4
Molecular Weight544.89 g/mol
Exact Mass544.08
IUPAC Name4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1
InChIInChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38)
InChIKeyLPBGSTHUDBPARL-UHFFFAOYSA-N
XLogP6.35
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid (CID 73295254) is 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1.
What is the InChIKey of 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid?
The InChIKey is LPBGSTHUDBPARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38).
What are the key properties of 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid?
4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid has a molecular weight of 544.89 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).