4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid

C21H27NO3S — CID 141113115

IUPAC4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
SMILESCC1N(Cc2ccccc2)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C21H27NO3S/c1-17-21(2,14-8-9-15-26(23,24)25)19-12-6-7-13-20(19)22(17)16-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,23,24,25)
InChIKeyWIWBRGQLPVJPSB-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.41
Rot. Bonds7

About 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid

4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid (PubChem CID 141113115) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
PubChem CID141113115
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
SMILESCC1N(Cc2ccccc2)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C21H27NO3S/c1-17-21(2,14-8-9-15-26(23,24)25)19-12-6-7-13-20(19)22(17)16-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,23,24,25)
InChIKeyWIWBRGQLPVJPSB-UHFFFAOYSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
4-(4,4,4a-trimethyl-2-methylidene-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
CID 58511978
4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
CID 129058860
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557
10-phenyldecane-1-sulfonic acid
CID 58984189
4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
CID 88883473
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate
CID 175853622
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
4-(benzylamino)butane-1-sulfonic acid
CID 11368524

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid (CID 141113115) is 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid is CC1N(Cc2ccccc2)c2ccccc2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid?
The InChIKey is WIWBRGQLPVJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-21(2,14-8-9-15-26(23,24)25)19-12-6-7-13-20(19)22(17)16-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid?
4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid has a molecular weight of 373.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 141113115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).