1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone

C19H17N3OS — CID 608701

IUPAC1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone
SMILESCSc1nc2c3ccccc3n(C(C)=O)c2n1Cc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-13(23)22-16-11-7-6-10-15(16)17-18(22)21(19(20-17)24-2)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyNETXQMJNMKRAHM-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.42
Rot. Bonds3

About 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone

1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone (PubChem CID 608701) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone
PubChem CID608701
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone
SMILESCSc1nc2c3ccccc3n(C(C)=O)c2n1Cc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-13(23)22-16-11-7-6-10-15(16)17-18(22)21(19(20-17)24-2)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyNETXQMJNMKRAHM-UHFFFAOYSA-N
XLogP4.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Acetyl-6-indolo[2,3-b]quinoxaline
CID 254365
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
3-(Methylsulfanyl)-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 563972
1-(2,3-dimethyl-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 660951
9-(((1-methyl-1H-imidazol-2-yl)sulfanyl)acetyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 750439
1-(2,3-Dihydro-indol-1-yl)-2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-ethanone
CID 645653
2-[4-(Dimethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2h)-one
CID 682129
5-[(1-Ethylbenzimidazol-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 2927293
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3214172
1-(2-Ethylphenyl)-4-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-YL]pyrrolidin-2-one
CID 16012620
N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methyl-purin-8-yl]sulfanyl-acetamide
CID 25141146
N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methyl-purin-8-yl]sulfanyl-acetamide
CID 44561912

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone?
The IUPAC name of 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone (CID 608701) is 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone is CSc1nc2c3ccccc3n(C(C)=O)c2n1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone?
The InChIKey is NETXQMJNMKRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13(23)22-16-11-7-6-10-15(16)17-18(22)21(19(20-17)24-2)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone?
1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone has a molecular weight of 335.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-methylsulfanylimidazo[4,5-b]indol-4-yl)ethanone is sourced from PubChem (CID 608701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).