6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole

C21H23NO4S — CID 101460395

IUPAC6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole
SMILESCOC(OC)C1CCc2c1ccc1ccn(S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C21H23NO4S/c1-14-4-7-16(8-5-14)27(23,24)22-13-12-15-6-9-17-18(20(15)22)10-11-19(17)21(25-2)26-3/h4-9,12-13,19,21H,10-11H2,1-3H3
InChIKeyXVLDIKHBHAOMPA-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.84
Rot. Bonds5

About 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole

6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole (PubChem CID 101460395) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole.

Molecular Properties

Compound Name6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole
PubChem CID101460395
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole
SMILESCOC(OC)C1CCc2c1ccc1ccn(S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C21H23NO4S/c1-14-4-7-16(8-5-14)27(23,24)22-13-12-15-6-9-17-18(20(15)22)10-11-19(17)21(25-2)26-3/h4-9,12-13,19,21H,10-11H2,1-3H3
InChIKeyXVLDIKHBHAOMPA-UHFFFAOYSA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole?
The IUPAC name of 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole (CID 101460395) is 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole.
What is the SMILES notation for 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole?
The canonical SMILES for 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole is COC(OC)C1CCc2c1ccc1ccn(S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole?
The InChIKey is XVLDIKHBHAOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-4-7-16(8-5-14)27(23,24)22-13-12-15-6-9-17-18(20(15)22)10-11-19(17)21(25-2)26-3/h4-9,12-13,19,21H,10-11H2,1-3H3.
What are the key properties of 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole?
6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole has a molecular weight of 385.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole is sourced from PubChem (CID 101460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).