6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid

C21H27NO8S2 — CID 154313819

IUPAC6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2c(cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)C1(C)C
InChIInChI=1S/C21H27NO8S2/c1-13-21(2,3)17-12-18(32(28,29)30)16-11-14(31(25,26)27)8-9-15(16)20(17)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyNBAIOFZIYFNIPZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.46
Rot. Bonds8

About 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid

6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid (PubChem CID 154313819) has the molecular formula C21H27NO8S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
PubChem CID154313819
Molecular FormulaC21H27NO8S2
Molecular Weight485.58 g/mol
Exact Mass485.12
IUPAC Name6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2c(cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)C1(C)C
InChIInChI=1S/C21H27NO8S2/c1-13-21(2,3)17-12-18(32(28,29)30)16-11-14(31(25,26)27)8-9-15(16)20(17)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyNBAIOFZIYFNIPZ-UHFFFAOYSA-N
XLogP3.46
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
CID 150114016
7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
CID 87872408
6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 87581025
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid?
The IUPAC name of 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid (CID 154313819) is 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid is CC1N(CCCCCC(=O)O)c2c(cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid?
The InChIKey is NBAIOFZIYFNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO8S2/c1-13-21(2,3)17-12-18(32(28,29)30)16-11-14(31(25,26)27)8-9-15(16)20(17)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid?
6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid has a molecular weight of 485.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid is sourced from PubChem (CID 154313819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).