6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid

C21H29F4NO5S — CID 174590885

IUPAC6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid
SMILESCC1N(CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C21H29F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-14H,3-11H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyIBLYYHLAYNRKJH-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.01
Rot. Bonds11

About 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid

6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid (PubChem CID 174590885) has the molecular formula C21H29F4NO5S and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid
PubChem CID174590885
Molecular FormulaC21H29F4NO5S
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid
SMILESCC1N(CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C21H29F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-14H,3-11H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyIBLYYHLAYNRKJH-UHFFFAOYSA-N
XLogP5.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11998913
CID 11998913
CID 11998915
CID 11998915
CID 11999144
CID 11999144
CID 11999145
CID 11999145
CID 11999146
CID 11999146
CID 16718308
CID 16718308
CID 16718309
CID 16718309
CID 16718310
CID 16718310
CID 16718311
CID 16718311
CID 16718312
CID 16718312
CID 16718313
CID 16718313
CID 18004885
CID 18004885

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid?
The IUPAC name of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid (CID 174590885) is 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid is CC1N(CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid?
The InChIKey is IBLYYHLAYNRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-14H,3-11H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid?
6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid has a molecular weight of 483.52 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)-2H-indol-3-yl]hexanoic acid is sourced from PubChem (CID 174590885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).