1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole

C33H27F3N2O4S — CID 71715689

IUPAC1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole
SMILESCOc1ccc2c(c1)cc(-c1c(S(=O)(=O)C(F)(F)F)c3cc(OC)ccc3n1Cc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C33H27F3N2O4S/c1-41-25-13-15-28-24(17-25)18-30(37(28)20-22-9-5-3-6-10-22)31-32(43(39,40)33(34,35)36)27-19-26(42-2)14-16-29(27)38(31)21-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3
InChIKeyFFZYNECWBRWPHQ-UHFFFAOYSA-N
MW604.65 g/mol
LogP7.67
Rot. Bonds8

About 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole

1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole (PubChem CID 71715689) has the molecular formula C33H27F3N2O4S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole.

Molecular Properties

Compound Name1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole
PubChem CID71715689
Molecular FormulaC33H27F3N2O4S
Molecular Weight604.65 g/mol
Exact Mass604.16
IUPAC Name1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole
SMILESCOc1ccc2c(c1)cc(-c1c(S(=O)(=O)C(F)(F)F)c3cc(OC)ccc3n1Cc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C33H27F3N2O4S/c1-41-25-13-15-28-24(17-25)18-30(37(28)20-22-9-5-3-6-10-22)31-32(43(39,40)33(34,35)36)27-19-26(42-2)14-16-29(27)38(31)21-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3
InChIKeyFFZYNECWBRWPHQ-UHFFFAOYSA-N
XLogP7.67
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-Benzenesulfonyl-5-methoxy-2-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 9799635
[2-(1-Benzenesulfonyl-5-methoxy-2-propyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10069592
9-(benzenesulfonyl)-6-methoxy-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16049388
6-methoxy-9-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222867
6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222869
9-(4-fluorophenyl)sulfonyl-6-methoxy-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16223066
5-Methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
CID 137648438
1-[9-(benzenesulfonyl)-6-methoxy-1,2,3,4-tetrahydrocarbazol-4-yl]-N,N-dimethylmethanamine
CID 9822215
2-(9-methoxy-5,5-dioxoindolo[1,2-b][1,2]benzothiazol-11-yl)-N,N-dimethylethanamine
CID 10450930
[6-Methoxy-9-(4-methoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl]-dimethyl-amine
CID 44386469
3-(3-fluorophenylsulfonyl)-5-methoxy-1-(piperidin-3-yl)-1H-indole
CID 46880529
3-(3-fluorophenylsulfonyl)-5-methoxy-1-(1-methylpiperidin-3-yl)-1H-indole
CID 46880530

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole?
The IUPAC name of 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole (CID 71715689) is 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole.
What is the SMILES notation for 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole?
The canonical SMILES for 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole is COc1ccc2c(c1)cc(-c1c(S(=O)(=O)C(F)(F)F)c3cc(OC)ccc3n1Cc1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole?
The InChIKey is FFZYNECWBRWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O4S/c1-41-25-13-15-28-24(17-25)18-30(37(28)20-22-9-5-3-6-10-22)31-32(43(39,40)33(34,35)36)27-19-26(42-2)14-16-29(27)38(31)21-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3.
What are the key properties of 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole?
1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole has a molecular weight of 604.65 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1-benzyl-5-methoxyindol-2-yl)-5-methoxy-3-(trifluoromethylsulfonyl)indole is sourced from PubChem (CID 71715689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).