1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C26H25F6N3O7S — CID 87546731

IUPAC1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1ccc2c(ccn2S(=O)(=O)c2cccc3cccnc23)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3S.2C2HF3O2/c1-4-28-20-11-10-19-17(18(20)15-24(2)3)12-14-25(19)29(26,27)21-9-5-7-16-8-6-13-23-22(16)21;2*3-2(4,5)1(6)7/h5-14H,4,15H2,1-3H3;2*(H,6,7)
InChIKeyXZMPQQHWJXHILR-UHFFFAOYSA-N
MW637.56 g/mol
LogP5.15
Rot. Bonds6

About 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87546731) has the molecular formula C26H25F6N3O7S and a molecular weight of 637.56 g/mol. Its IUPAC name is 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87546731
Molecular FormulaC26H25F6N3O7S
Molecular Weight637.56 g/mol
Exact Mass637.13
IUPAC Name1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1ccc2c(ccn2S(=O)(=O)c2cccc3cccnc23)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3S.2C2HF3O2/c1-4-28-20-11-10-19-17(18(20)15-24(2)3)12-14-25(19)29(26,27)21-9-5-7-16-8-6-13-23-22(16)21;2*3-2(4,5)1(6)7/h5-14H,4,15H2,1-3H3;2*(H,6,7)
InChIKeyXZMPQQHWJXHILR-UHFFFAOYSA-N
XLogP5.15
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87546731) is 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CCOc1ccc2c(ccn2S(=O)(=O)c2cccc3cccnc23)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XZMPQQHWJXHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S.2C2HF3O2/c1-4-28-20-11-10-19-17(18(20)15-24(2)3)12-14-25(19)29(26,27)21-9-5-7-16-8-6-13-23-22(16)21;2*3-2(4,5)1(6)7/h5-14H,4,15H2,1-3H3;2*(H,6,7).
What are the key properties of 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87546731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).