4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid

C18H13Cl2F3N2O3 — CID 163846084

IUPAC4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid
SMILESCc1cn(C(O)c2c(Cl)ncc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12
InChIInChI=1S/C18H13Cl2F3N2O3/c1-7-3-9(18(21,22)23)4-10-8(2)6-25(14(7)10)16(26)12-13(19)11(17(27)28)5-24-15(12)20/h3-6,16,26H,1-2H3,(H,27,28)
InChIKeyOQHGXRPDCIDRSF-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.22
Rot. Bonds3

About 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid

4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid (PubChem CID 163846084) has the molecular formula C18H13Cl2F3N2O3 and a molecular weight of 433.21 g/mol. Its IUPAC name is 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid
PubChem CID163846084
Molecular FormulaC18H13Cl2F3N2O3
Molecular Weight433.21 g/mol
Exact Mass432.03
IUPAC Name4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid
SMILESCc1cn(C(O)c2c(Cl)ncc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12
InChIInChI=1S/C18H13Cl2F3N2O3/c1-7-3-9(18(21,22)23)4-10-8(2)6-25(14(7)10)16(26)12-13(19)11(17(27)28)5-24-15(12)20/h3-6,16,26H,1-2H3,(H,27,28)
InChIKeyOQHGXRPDCIDRSF-UHFFFAOYSA-N
XLogP5.22
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid (CID 163846084) is 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid is Cc1cn(C(O)c2c(Cl)ncc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12.
What is the InChIKey of 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid?
The InChIKey is OQHGXRPDCIDRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3/c1-7-3-9(18(21,22)23)4-10-8(2)6-25(14(7)10)16(26)12-13(19)11(17(27)28)5-24-15(12)20/h3-6,16,26H,1-2H3,(H,27,28).
What are the key properties of 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid?
4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid has a molecular weight of 433.21 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]-hydroxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163846084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).