1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid

C17H21NO3S — CID 45358429

IUPAC1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
SMILESCC1Cc2ccccc2N1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13N.C7H8O3S/c1-8-7-9-5-3-4-6-10(9)11(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8H,7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWFVNJOUTNNTZNS-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.31
Rot. Bonds1

About 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid

1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid (PubChem CID 45358429) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
PubChem CID45358429
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
SMILESCC1Cc2ccccc2N1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13N.C7H8O3S/c1-8-7-9-5-3-4-6-10(9)11(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8H,7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWFVNJOUTNNTZNS-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid 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

CID 174545323
CID 174545323
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
1,2-dimethyl-2,3-dihydroindole-5-sulfonyl chloride
CID 84705466
sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
CID 173338963

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid?
The IUPAC name of 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid (CID 45358429) is 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid?
The canonical SMILES for 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid is CC1Cc2ccccc2N1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid?
The InChIKey is WFVNJOUTNNTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C7H8O3S/c1-8-7-9-5-3-4-6-10(9)11(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8H,7H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid?
1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid has a molecular weight of 319.43 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 45358429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).