1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid

C35H33F3N4O6S2 — CID 161380563

IUPAC1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C19H21N3O2S.C14H11NO2S.C2HF3O2/c23-25(24,17-6-2-1-3-7-17)22-12-9-18-16(5-4-8-19(18)22)15-21-13-10-20-11-14-21;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;3-2(4,5)1(6)7/h1-9,12,20H,10-11,13-15H2;1-11H;(H,6,7)
InChIKeyVRQYRWDZSVHMIJ-UHFFFAOYSA-N
MW726.80 g/mol
LogP5.80
Rot. Bonds6

About 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid

1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid (PubChem CID 161380563) has the molecular formula C35H33F3N4O6S2 and a molecular weight of 726.80 g/mol. Its IUPAC name is 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid
PubChem CID161380563
Molecular FormulaC35H33F3N4O6S2
Molecular Weight726.80 g/mol
Exact Mass726.18
IUPAC Name1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C19H21N3O2S.C14H11NO2S.C2HF3O2/c23-25(24,17-6-2-1-3-7-17)22-12-9-18-16(5-4-8-19(18)22)15-21-13-10-20-11-14-21;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;3-2(4,5)1(6)7/h1-9,12,20H,10-11,13-15H2;1-11H;(H,6,7)
InChIKeyVRQYRWDZSVHMIJ-UHFFFAOYSA-N
XLogP5.80
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.80
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid (CID 161380563) is 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid?
The InChIKey is VRQYRWDZSVHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C14H11NO2S.C2HF3O2/c23-25(24,17-6-2-1-3-7-17)22-12-9-18-16(5-4-8-19(18)22)15-21-13-10-20-11-14-21;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;3-2(4,5)1(6)7/h1-9,12,20H,10-11,13-15H2;1-11H;(H,6,7).
What are the key properties of 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid?
1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid has a molecular weight of 726.80 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161380563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).