(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate

C17H17NO4S — CID 26526945

IUPAC(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C)cc3)ccc21
InChIInChI=1S/C17H17NO4S/c1-12-3-5-15(6-4-12)22-23(20,21)16-7-8-17-14(11-16)9-10-18(17)13(2)19/h3-8,11H,9-10H2,1-2H3
InChIKeyNFTAKIXDLASDRQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.67
Rot. Bonds3

About (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate

(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (PubChem CID 26526945) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
PubChem CID26526945
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C)cc3)ccc21
InChIInChI=1S/C17H17NO4S/c1-12-3-5-15(6-4-12)22-23(20,21)16-7-8-17-14(11-16)9-10-18(17)13(2)19/h3-8,11H,9-10H2,1-2H3
InChIKeyNFTAKIXDLASDRQ-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 51544824
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526977
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
1-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 30365992

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The IUPAC name of (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate (CID 26526945) is (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate.
What is the SMILES notation for (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The canonical SMILES for (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is CC(=O)N1CCc2cc(S(=O)(=O)Oc3ccc(C)cc3)ccc21.
What is the InChIKey of (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
The InChIKey is NFTAKIXDLASDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-3-5-15(6-4-12)22-23(20,21)16-7-8-17-14(11-16)9-10-18(17)13(2)19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate?
(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate has a molecular weight of 331.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate is sourced from PubChem (CID 26526945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).