6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid

C19H29NO8S2 — CID 141383564

IUPAC6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H29NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyUITQUFWBGJNZEQ-UHFFFAOYSA-N
MW463.57 g/mol
LogP2.71
Rot. Bonds11

About 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid

6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid (PubChem CID 141383564) has the molecular formula C19H29NO8S2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
PubChem CID141383564
Molecular FormulaC19H29NO8S2
Molecular Weight463.57 g/mol
Exact Mass463.13
IUPAC Name6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H29NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyUITQUFWBGJNZEQ-UHFFFAOYSA-N
XLogP2.71
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.71
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'}

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Related Compounds

4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
CID 129058860
6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129200529
6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
CID 154313819
6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
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-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
CID 141113115
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
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 89344596
trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 131741085
6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129078492

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid?
The IUPAC name of 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid (CID 141383564) is 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid is CC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O.
What is the InChIKey of 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid?
The InChIKey is UITQUFWBGJNZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid?
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid has a molecular weight of 463.57 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid is sourced from PubChem (CID 141383564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).