1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C34H38F6N4O8S — CID 157380622

IUPAC1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]ccc2c1CN(C)C.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C12H16N2O.2C2HF3O2/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;1-14(2)8-10-9-6-7-13-11(9)4-5-12(10)15-3;2*3-2(4,5)1(6)7/h4-12H,13H2,1-3H3;4-7,13H,8H2,1-3H3;2*(H,6,7)
InChIKeyBKVMMSRMRLLPBX-UHFFFAOYSA-N
MW776.75 g/mol
LogP6.45
Rot. Bonds8

About 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157380622) has the molecular formula C34H38F6N4O8S and a molecular weight of 776.75 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID157380622
Molecular FormulaC34H38F6N4O8S
Molecular Weight776.75 g/mol
Exact Mass776.23
IUPAC Name1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2[nH]ccc2c1CN(C)C.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C12H16N2O.2C2HF3O2/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;1-14(2)8-10-9-6-7-13-11(9)4-5-12(10)15-3;2*3-2(4,5)1(6)7/h4-12H,13H2,1-3H3;4-7,13H,8H2,1-3H3;2*(H,6,7)
InChIKeyBKVMMSRMRLLPBX-UHFFFAOYSA-N
XLogP6.45
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.75
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]-4-[4-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexylsulfamoyl]phenyl]benzenesulfonamide
CID 9897637
3-[3-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15646681
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2990363
4-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3161291
3-[3-[3-[(4-Fluorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethoxy)indol-1-yl]propanoic acid
CID 44213494
1H-Indole, 5-methoxy-3-(1,2,3,6-tetrahydro-1-propyl-4-pyridinyl)-, (E)-2-butenedioate (2:1)
CID 6447200
methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
CID 102595977
5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
CID 46103673
3-[1-[(4-fluorophenyl)sulfonyl]-4-piperidyl(5-methoxy-1H-3-indolyl)methyl]-5-methoxy-1H-indole
CID 54613417
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-4-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 11626637
N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide
CID 15622241
4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide
CID 15622253

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 157380622) is 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is COc1ccc2[nH]ccc2c1CN(C)C.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKVMMSRMRLLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C12H16N2O.2C2HF3O2/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;1-14(2)8-10-9-6-7-13-11(9)4-5-12(10)15-3;2*3-2(4,5)1(6)7/h4-12H,13H2,1-3H3;4-7,13H,8H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 776.75 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157380622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).