3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid

C21H21F3N2O4S — CID 11190251

IUPAC3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(N)C4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O2S.C2HF3O2/c1-13-2-7-16(8-3-13)24(22,23)21-11-10-17-18-12-15(20)6-4-14(18)5-9-19(17)21;3-2(4,5)1(6)7/h2-3,5,7-11,15H,4,6,12,20H2,1H3;(H,6,7)
InChIKeyAERYVXIDEDINGJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.64
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid

3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 11190251) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid
PubChem CID11190251
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(N)C4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O2S.C2HF3O2/c1-13-2-7-16(8-3-13)24(22,23)21-11-10-17-18-12-15(20)6-4-14(18)5-9-19(17)21;3-2(4,5)1(6)7/h2-3,5,7-11,15H,4,6,12,20H2,1H3;(H,6,7)
InChIKeyAERYVXIDEDINGJ-UHFFFAOYSA-N
XLogP3.64
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid (CID 11190251) is 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(N)C4)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AERYVXIDEDINGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S.C2HF3O2/c1-13-2-7-16(8-3-13)24(22,23)21-11-10-17-18-12-15(20)6-4-14(18)5-9-19(17)21;3-2(4,5)1(6)7/h2-3,5,7-11,15H,4,6,12,20H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11190251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).