2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid

C21H16ClF4NO5 — CID 18453815

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1Cl
InChIInChI=1S/C21H16ClF4NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29)
InChIKeyLJSVAILPFISWSN-UHFFFAOYSA-N
MW473.81 g/mol
LogP5.16
Rot. Bonds7

About 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid

2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 18453815) has the molecular formula C21H16ClF4NO5 and a molecular weight of 473.81 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID18453815
Molecular FormulaC21H16ClF4NO5
Molecular Weight473.81 g/mol
Exact Mass473.07
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1Cl
InChIInChI=1S/C21H16ClF4NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29)
InChIKeyLJSVAILPFISWSN-UHFFFAOYSA-N
XLogP5.16
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid (CID 18453815) is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)F)cc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is LJSVAILPFISWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4NO5/c1-10-13(8-18(28)29)14-7-17(31-2)15(22)9-16(14)27(10)19(30)11-3-5-12(6-4-11)32-21(25,26)20(23)24/h3-7,9,20H,8H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 473.81 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).