3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid

C18H23NO3S — CID 153406180

IUPAC3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
SMILESCC1N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C18H23NO3S/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-23(20,21)22/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,20,21,22)
InChIKeyYTKWFGGOAOUNGR-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.60
Rot. Bonds4

About 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid

3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid (PubChem CID 153406180) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
PubChem CID153406180
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
SMILESCC1N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C18H23NO3S/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-23(20,21)22/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,20,21,22)
InChIKeyYTKWFGGOAOUNGR-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
CID 173168480
4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
CID 87416607
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
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3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
CID 21365439
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[[2,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-3-yl]methyl]benzoic acid
CID 129058860
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid (CID 153406180) is 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid is CC1N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid?
The InChIKey is YTKWFGGOAOUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-23(20,21)22/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid?
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid has a molecular weight of 333.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 153406180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).