2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole

C21H25NO4S — CID 10620251

IUPAC2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCCOC(OCC)c1c(C)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-5-25-21(26-6-2)20-16(4)18-9-7-8-10-19(18)22(20)27(23,24)17-13-11-15(3)12-14-17/h7-14,21H,5-6H2,1-4H3
InChIKeyGRBZGXMNPMUJFW-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.57
Rot. Bonds7

About 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole

2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 10620251) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID10620251
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCCOC(OCC)c1c(C)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-5-25-21(26-6-2)20-16(4)18-9-7-8-10-19(18)22(20)27(23,24)17-13-11-15(3)12-14-17/h7-14,21H,5-6H2,1-4H3
InChIKeyGRBZGXMNPMUJFW-UHFFFAOYSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.57
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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Related Compounds

ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole (CID 10620251) is 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole is CCOC(OCC)c1c(C)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is GRBZGXMNPMUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-5-25-21(26-6-2)20-16(4)18-9-7-8-10-19(18)22(20)27(23,24)17-13-11-15(3)12-14-17/h7-14,21H,5-6H2,1-4H3.
What are the key properties of 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 387.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 10620251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).