6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid

C16H18F2INO2 — CID 71736334

IUPAC6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid
SMILESCC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C16H18F2INO2/c1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyLTVLUHXMTMAFSA-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.97
Rot. Bonds6

About 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid

6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid (PubChem CID 71736334) has the molecular formula C16H18F2INO2 and a molecular weight of 421.23 g/mol. Its IUPAC name is 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid
PubChem CID71736334
Molecular FormulaC16H18F2INO2
Molecular Weight421.23 g/mol
Exact Mass421.04
IUPAC Name6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid
SMILESCC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C16H18F2INO2/c1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyLTVLUHXMTMAFSA-UHFFFAOYSA-N
XLogP4.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid?
The IUPAC name of 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid (CID 71736334) is 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid?
The canonical SMILES for 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid is CC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid?
The InChIKey is LTVLUHXMTMAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2INO2/c1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18/h8H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid?
6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid has a molecular weight of 421.23 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid is sourced from PubChem (CID 71736334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).