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

C21H15ClF5NO5 — CID 18453821

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)(F)F)cc3)c2cc1Cl
InChIInChI=1S/C21H15ClF5NO5/c1-10-13(8-18(29)30)14-7-17(32-2)15(22)9-16(14)28(10)19(31)11-3-5-12(6-4-11)33-21(26,27)20(23,24)25/h3-7,9H,8H2,1-2H3,(H,29,30)
InChIKeyTYNGVNRILIKFRX-UHFFFAOYSA-N
MW491.80 g/mol
LogP5.46
Rot. Bonds6

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

2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 18453821) has the molecular formula C21H15ClF5NO5 and a molecular weight of 491.80 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID18453821
Molecular FormulaC21H15ClF5NO5
Molecular Weight491.80 g/mol
Exact Mass491.06
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)(F)F)cc3)c2cc1Cl
InChIInChI=1S/C21H15ClF5NO5/c1-10-13(8-18(29)30)14-7-17(32-2)15(22)9-16(14)28(10)19(31)11-3-5-12(6-4-11)33-21(26,27)20(23,24)25/h3-7,9H,8H2,1-2H3,(H,29,30)
InChIKeyTYNGVNRILIKFRX-UHFFFAOYSA-N
XLogP5.46
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 55.46
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-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid (CID 18453821) is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)C(F)(F)F)cc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is TYNGVNRILIKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5NO5/c1-10-13(8-18(29)30)14-7-17(32-2)15(22)9-16(14)28(10)19(31)11-3-5-12(6-4-11)33-21(26,27)20(23,24)25/h3-7,9H,8H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid?
2-[6-chloro-5-methoxy-2-methyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 491.80 g/mol, XLogP of 5.46, 6 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-(1,1,2,2,2-pentafluoroethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).