6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile

C22H17N3O3S — CID 653519

IUPAC6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
SMILESCC1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C22H17N3O3S/c1-13-6-14-4-2-3-5-18(14)25(13)21(26)11-29-22-16(10-23)7-15-8-19-20(28-12-27-19)9-17(15)24-22/h2-5,7-9,13H,6,11-12H2,1H3
InChIKeyMSQWLAMIUWJTDL-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.91
Rot. Bonds3

About 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile

6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile (PubChem CID 653519) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
PubChem CID653519
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
SMILESCC1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C22H17N3O3S/c1-13-6-14-4-2-3-5-18(14)25(13)21(26)11-29-22-16(10-23)7-15-8-19-20(28-12-27-19)9-17(15)24-22/h2-5,7-9,13H,6,11-12H2,1H3
InChIKeyMSQWLAMIUWJTDL-UHFFFAOYSA-N
XLogP3.91
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile with MolForge

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Related Compounds

6-[[2-(4-Morpholinyl)-2-oxoethyl]thio]-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 1450725
N-(6-cyano-1,3-benzodioxol-5-yl)-2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetamide
CID 1267226
7-(2-Oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1433869
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid cyclohexyl ester
CID 650077
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester
CID 651585
N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661763
2-[(7-Ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester
CID 855567
Ethyl 2-({7-methyl-2H-[1,3]dioxolo[4,5-G]quinolin-6-YL}sulfanyl)acetate
CID 859502
(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid isopropyl ester
CID 859504
2-(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 859517

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile?
The IUPAC name of 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile (CID 653519) is 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile.
What is the SMILES notation for 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile?
The canonical SMILES for 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile is CC1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile?
The InChIKey is MSQWLAMIUWJTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-13-6-14-4-2-3-5-18(14)25(13)21(26)11-29-22-16(10-23)7-15-8-19-20(28-12-27-19)9-17(15)24-22/h2-5,7-9,13H,6,11-12H2,1H3.
What are the key properties of 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile?
6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile is sourced from PubChem (CID 653519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).