(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate

C18H21NO6S — CID 10215856

IUPAC(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc3c(c2)CCN3C)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S/c1-19-8-7-12-9-14(5-6-15(12)19)26(20,21)25-13-10-16(22-2)18(24-4)17(11-13)23-3/h5-6,9-11H,7-8H2,1-4H3
InChIKeyIXIGCCMSTZFJPB-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.47
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate

(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate (PubChem CID 10215856) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate
PubChem CID10215856
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc3c(c2)CCN3C)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S/c1-19-8-7-12-9-14(5-6-15(12)19)26(20,21)25-13-10-16(22-2)18(24-4)17(11-13)23-3/h5-6,9-11H,7-8H2,1-4H3
InChIKeyIXIGCCMSTZFJPB-UHFFFAOYSA-N
XLogP2.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate 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

1-(3,4-Dimethoxy-benzenesulfonyl)-2,3-dihydro-1H-indole
CID 667701
4-Dimethylamino-benzenesulfonic acid 3,4,5-trimethoxy-phenyl ester
CID 22344725
N-(3,5-Dimethoxyphenyl)-1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 16031733
(3,4,5-Trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 162661477
(3,4-Dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 162661979
1-acetyl-2-methyl-N-(3,4,5-trimethoxybenzyl)-5-indolinesulfonamide
CID 20909708
1-Formyl-n-(3,4,5-trimethoxyphenyl)-5-indolinesulfonamide
CID 10293910
1-(3,4-Dimethoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 3151804
1-((3-(Benzo[d][1,3]dioxol-5-yloxy)propyl)sulfonyl)indoline
CID 16884264
1-acetyl-N-(2-(benzo[d][1,3]dioxol-5-yloxy)ethyl)-2-methylindoline-5-sulfonamide
CID 44054624
(3,4-Dimethoxyphenyl) 4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 172456146
(3,4,5-Trimethoxyphenyl) 4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 172460194

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate (CID 10215856) is (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate is COc1cc(OS(=O)(=O)c2ccc3c(c2)CCN3C)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is IXIGCCMSTZFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-19-8-7-12-9-14(5-6-15(12)19)26(20,21)25-13-10-16(22-2)18(24-4)17(11-13)23-3/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate?
(3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 379.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 10215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).