1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine

C21H22N2O3S2 — CID 59513519

IUPAC1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2cc3cc(C)ccc3s2)c1CN(C)C
InChIInChI=1S/C21H22N2O3S2/c1-14-5-8-20-15(11-14)12-21(27-20)28(24,25)23-10-9-16-17(13-22(2)3)19(26-4)7-6-18(16)23/h5-12H,13H2,1-4H3
InChIKeyIIALYDOVTLNKKN-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.47
Rot. Bonds5

About 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine

1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine (PubChem CID 59513519) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine
PubChem CID59513519
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2cc3cc(C)ccc3s2)c1CN(C)C
InChIInChI=1S/C21H22N2O3S2/c1-14-5-8-20-15(11-14)12-21(27-20)28(24,25)23-10-9-16-17(13-22(2)3)19(26-4)7-6-18(16)23/h5-12H,13H2,1-4H3
InChIKeyIIALYDOVTLNKKN-UHFFFAOYSA-N
XLogP4.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68715104
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride
CID 157350242
1-[1-(2,5-dichlorophenyl)sulfonyl-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine
CID 59513598
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68717072
1-(4-bromo-2,6-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 119098888
1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87546731
4-ethenyl-1-(2-methoxy-5-methylphenyl)sulfonylindole
CID 68716584
1-(benzenesulfonyl)-4-ethyl-5-methoxyindole;ethane;methylcyclobutane
CID 143603116
8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-5-methoxy-4-piperazin-1-ylindole
CID 22015368
2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
CID 13088187

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine (CID 59513519) is 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine is COc1ccc2c(ccn2S(=O)(=O)c2cc3cc(C)ccc3s2)c1CN(C)C.
What is the InChIKey of 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is IIALYDOVTLNKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-14-5-8-20-15(11-14)12-21(27-20)28(24,25)23-10-9-16-17(13-22(2)3)19(26-4)7-6-18(16)23/h5-12H,13H2,1-4H3.
What are the key properties of 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine?
1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 414.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59513519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).