4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole

C27H27NO6S2 — CID 101250072

IUPAC4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole
SMILESCOCn1cc(S(=O)(=O)c2ccc(C)cc2)c2c(C/C=C/S(=O)(=O)c3ccccc3)c(OC)ccc21
InChIInChI=1S/C27H27NO6S2/c1-20-11-13-22(14-12-20)36(31,32)26-18-28(19-33-2)24-15-16-25(34-3)23(27(24)26)10-7-17-35(29,30)21-8-5-4-6-9-21/h4-9,11-18H,10,19H2,1-3H3/b17-7+
InChIKeyYLEZSGLIAPBZGN-REZTVBANSA-N
MW525.65 g/mol
LogP4.93
Rot. Bonds9

About 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole

4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole (PubChem CID 101250072) has the molecular formula C27H27NO6S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole
PubChem CID101250072
Molecular FormulaC27H27NO6S2
Molecular Weight525.65 g/mol
Exact Mass525.13
IUPAC Name4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole
SMILESCOCn1cc(S(=O)(=O)c2ccc(C)cc2)c2c(C/C=C/S(=O)(=O)c3ccccc3)c(OC)ccc21
InChIInChI=1S/C27H27NO6S2/c1-20-11-13-22(14-12-20)36(31,32)26-18-28(19-33-2)24-15-16-25(34-3)23(27(24)26)10-7-17-35(29,30)21-8-5-4-6-9-21/h4-9,11-18H,10,19H2,1-3H3/b17-7+
InChIKeyYLEZSGLIAPBZGN-REZTVBANSA-N
XLogP4.93
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
{2-[5-Methoxy-1-(naphthalene-1-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 10319296
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114
1H-Indole, 5-methoxy-3-(1-methyl-3-pyrrolidinyl)-1-(phenylsulfonyl)-
CID 56673520
Methanesulfonic acid;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 137661210
1-(methoxymethyl)-3-(4-methylbenzenesulfonyl)-5-(prop-2-en-1-yloxy)-1H-indole
CID 2324910

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole (CID 101250072) is 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole is COCn1cc(S(=O)(=O)c2ccc(C)cc2)c2c(C/C=C/S(=O)(=O)c3ccccc3)c(OC)ccc21.
What is the InChIKey of 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole?
The InChIKey is YLEZSGLIAPBZGN-REZTVBANSA-N. The full InChI is InChI=1S/C27H27NO6S2/c1-20-11-13-22(14-12-20)36(31,32)26-18-28(19-33-2)24-15-16-25(34-3)23(27(24)26)10-7-17-35(29,30)21-8-5-4-6-9-21/h4-9,11-18H,10,19H2,1-3H3/b17-7+.
What are the key properties of 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole?
4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole has a molecular weight of 525.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(benzenesulfonyl)prop-2-enyl]-5-methoxy-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 101250072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).