1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid

C28H28F3N3O7S — CID 68773210

IUPAC1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c(C(=O)N1CCCNCC1)cn2S(=O)(=O)c1ccc(OC)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O5S.C2HF3O2/c1-33-18-8-9-23-21(16-18)22(26(30)28-14-5-12-27-13-15-28)17-29(23)35(31,32)25-11-10-24(34-2)19-6-3-4-7-20(19)25;3-2(4,5)1(6)7/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3;(H,6,7)
InChIKeyQDKFWDKFBPRGRK-UHFFFAOYSA-N
MW607.61 g/mol
LogP4.12
Rot. Bonds5

About 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid

1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 68773210) has the molecular formula C28H28F3N3O7S and a molecular weight of 607.61 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID68773210
Molecular FormulaC28H28F3N3O7S
Molecular Weight607.61 g/mol
Exact Mass607.16
IUPAC Name1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c(C(=O)N1CCCNCC1)cn2S(=O)(=O)c1ccc(OC)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O5S.C2HF3O2/c1-33-18-8-9-23-21(16-18)22(26(30)28-14-5-12-27-13-15-28)17-29(23)35(31,32)25-11-10-24(34-2)19-6-3-4-7-20(19)25;3-2(4,5)1(6)7/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3;(H,6,7)
InChIKeyQDKFWDKFBPRGRK-UHFFFAOYSA-N
XLogP4.12
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68774127
4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid
CID 158213694
1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
CID 68771836
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
1,4-diazepan-1-yl-[(3R)-1-(4-methoxynaphthalen-1-yl)sulfonyl-2,3-dihydroindol-3-yl]methanone
CID 46701790
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119415935
1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 119416604
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 94699665
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402162

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 68773210) is 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)c(C(=O)N1CCCNCC1)cn2S(=O)(=O)c1ccc(OC)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QDKFWDKFBPRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S.C2HF3O2/c1-33-18-8-9-23-21(16-18)22(26(30)28-14-5-12-27-13-15-28)17-29(23)35(31,32)25-11-10-24(34-2)19-6-3-4-7-20(19)25;3-2(4,5)1(6)7/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3;(H,6,7).
What are the key properties of 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 607.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68773210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).