[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate

C22H19NO4S — CID 22752024

IUPAC[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccccc2-c2cc3ccccc3[nH]2)ccc1C
InChIInChI=1S/C22H19NO4S/c1-15-11-12-17(14-22(15)26-2)28(24,25)27-21-10-6-4-8-18(21)20-13-16-7-3-5-9-19(16)23-20/h3-14,23H,1-2H3
InChIKeyXTUJNKIIBQQGQQ-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.92
Rot. Bonds5

About [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate

[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate (PubChem CID 22752024) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate
PubChem CID22752024
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccccc2-c2cc3ccccc3[nH]2)ccc1C
InChIInChI=1S/C22H19NO4S/c1-15-11-12-17(14-22(15)26-2)28(24,25)27-21-10-6-4-8-18(21)20-13-16-7-3-5-9-19(16)23-20/h3-14,23H,1-2H3
InChIKeyXTUJNKIIBQQGQQ-UHFFFAOYSA-N
XLogP4.92
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-2-(2-Methoxyphenyl)indole
CID 901191
Indoxole
CID 21129
4-butyl-N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825398
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825399
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-phenylbenzene-1-sulfonamide
CID 24825401
N-{2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825406
4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfonamide
CID 10429739
3-(4-methoxyphenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
CID 10452212
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-methylbenzene-1-sulfonamide
CID 363314
5-methoxy-2-(4-(methylsulfonyl)phenyl)-1H-indole
CID 45484514
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
4-[3-(4-(111C)methoxyphenyl)-1H-indol-2-yl]benzenesulfonamide
CID 168287185

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate?
The IUPAC name of [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate (CID 22752024) is [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate.
What is the SMILES notation for [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate?
The canonical SMILES for [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate is COc1cc(S(=O)(=O)Oc2ccccc2-c2cc3ccccc3[nH]2)ccc1C.
What is the InChIKey of [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate?
The InChIKey is XTUJNKIIBQQGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-15-11-12-17(14-22(15)26-2)28(24,25)27-21-10-6-4-8-18(21)20-13-16-7-3-5-9-19(16)23-20/h3-14,23H,1-2H3.
What are the key properties of [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate?
[2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-2-yl)phenyl] 3-methoxy-4-methylbenzenesulfonate is sourced from PubChem (CID 22752024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).