2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride

C20H25ClN2O3S — CID 21258548

IUPAC2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15-5-8-18(9-6-15)26(23,24)22-14-16(11-12-21(2)3)19-13-17(25-4)7-10-20(19)22;/h5-10,13-14H,11-12H2,1-4H3;1H
InChIKeyNVTPOIYYPWPXKO-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.72
Rot. Bonds6

About 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride

2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 21258548) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID21258548
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15-5-8-18(9-6-15)26(23,24)22-14-16(11-12-21(2)3)19-13-17(25-4)7-10-20(19)22;/h5-10,13-14H,11-12H2,1-4H3;1H
InChIKeyNVTPOIYYPWPXKO-UHFFFAOYSA-N
XLogP3.72
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
2-[5-methoxy-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine
CID 141378685
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
2-[1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-5-methylindol-3-yl]-N,N-dimethylethanamine
CID 141378690
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride (CID 21258548) is 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride is COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(C)cc1.Cl.
What is the InChIKey of 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is NVTPOIYYPWPXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-15-5-8-18(9-6-15)26(23,24)22-14-16(11-12-21(2)3)19-13-17(25-4)7-10-20(19)22;/h5-10,13-14H,11-12H2,1-4H3;1H.
What are the key properties of 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 21258548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).