1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide

C17H20IN3OS — CID 44668194

IUPAC1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide
SMILESCc1ccc2c(C(=O)CNc3nc(C)c(C)s3)c(C)[nH]c2c1.I
InChIInChI=1S/C17H19N3OS.HI/c1-9-5-6-13-14(7-9)19-11(3)16(13)15(21)8-18-17-20-10(2)12(4)22-17;/h5-7,19H,8H2,1-4H3,(H,18,20);1H
InChIKeyBFPVFLAFDSSOHH-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.77
Rot. Bonds4

About 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide

1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide (PubChem CID 44668194) has the molecular formula C17H20IN3OS and a molecular weight of 441.34 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide.

Molecular Properties

Compound Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide
PubChem CID44668194
Molecular FormulaC17H20IN3OS
Molecular Weight441.34 g/mol
Exact Mass441.04
IUPAC Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide
SMILESCc1ccc2c(C(=O)CNc3nc(C)c(C)s3)c(C)[nH]c2c1.I
InChIInChI=1S/C17H19N3OS.HI/c1-9-5-6-13-14(7-9)19-11(3)16(13)15(21)8-18-17-20-10(2)12(4)22-17;/h5-7,19H,8H2,1-4H3,(H,18,20);1H
InChIKeyBFPVFLAFDSSOHH-UHFFFAOYSA-N
XLogP4.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 718268
2-[2,2-dimethoxyethyl(methyl)amino]-1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 3539182
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide
CID 44655353
2-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 3714983
1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide
CID 44660138
N-(2,5-dimethylphenyl)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)oxamide
CID 108529959
2-[(2,6-dimethyl-1H-indole-3-carbonyl)-methylamino]acetic acid
CID 110835933
1-(6-chloro-2-methyl-1H-indol-3-yl)-2-(cyclopropylamino)ethanone
CID 82501190
1-(4-fluorophenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825424
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanol
CID 65169269

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide?
The IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide (CID 44668194) is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide.
What is the SMILES notation for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide?
The canonical SMILES for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide is Cc1ccc2c(C(=O)CNc3nc(C)c(C)s3)c(C)[nH]c2c1.I.
What is the InChIKey of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide?
The InChIKey is BFPVFLAFDSSOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.HI/c1-9-5-6-13-14(7-9)19-11(3)16(13)15(21)8-18-17-20-10(2)12(4)22-17;/h5-7,19H,8H2,1-4H3,(H,18,20);1H.
What are the key properties of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide?
1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide has a molecular weight of 441.34 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanone;hydroiodide is sourced from PubChem (CID 44668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).