4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate

C20H27F2NO5S — CID 16718308

IUPAC4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28)
InChIKeyDVXIBAZFYUANHP-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.70
Rot. Bonds11

About 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate

4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate (PubChem CID 16718308) has the molecular formula C20H27F2NO5S and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate
PubChem CID16718308
Molecular FormulaC20H27F2NO5S
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28)
InChIKeyDVXIBAZFYUANHP-UHFFFAOYSA-N
XLogP3.70
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate (CID 16718308) is 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate is CC1=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c2C1(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate?
The InChIKey is DVXIBAZFYUANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO5S/c1-14-20(2,9-5-7-11-29(26,27)28)19-16(22)12-15(21)13-17(19)23(14)10-6-3-4-8-18(24)25/h12-13H,3-11H2,1-2H3,(H-,24,25,26,27,28).
What are the key properties of 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate?
4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate has a molecular weight of 431.50 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-carboxypentyl)-4,6-difluoro-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 16718308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).