4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid

C21H25NO8S2 — CID 129058860

IUPAC4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
SMILESCC1N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO8S2/c1-14-21(2,13-15-4-6-16(7-5-15)20(23)24)18-12-17(32(28,29)30)8-9-19(18)22(14)10-3-11-31(25,26)27/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyPJQGESNELVJXLZ-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.62
Rot. Bonds8

About 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid

4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid (PubChem CID 129058860) has the molecular formula C21H25NO8S2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
PubChem CID129058860
Molecular FormulaC21H25NO8S2
Molecular Weight483.56 g/mol
Exact Mass483.10
IUPAC Name4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
SMILESCC1N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO8S2/c1-14-21(2,13-15-4-6-16(7-5-15)20(23)24)18-12-17(32(28,29)30)8-9-19(18)22(14)10-3-11-31(25,26)27/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyPJQGESNELVJXLZ-UHFFFAOYSA-N
XLogP2.62
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
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
4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
CID 141113115
2-[2-[[3-[[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]methyl]-2,4-dihydroxycyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4-sulfobutyl)indol-5-yl]acetic acid
CID 173274008
4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
CID 129218422
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
CID 123298654
4-[(5E)-1-benzoyl-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
CID 86288485
[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
CID 59783084
potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
CID 166070377

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid (CID 129058860) is 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid is CC1N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid?
The InChIKey is PJQGESNELVJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8S2/c1-14-21(2,13-15-4-6-16(7-5-15)20(23)24)18-12-17(32(28,29)30)8-9-19(18)22(14)10-3-11-31(25,26)27/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid?
4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid has a molecular weight of 483.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 129058860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).