1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone

C26H28N2O4S — CID 3429472

IUPAC1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
SMILESCOc1ccc2c(c1)c(C(=O)CSCC(=O)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C
InChIInChI=1S/C26H28N2O4S/c1-15-25(19-11-17(31-5)7-9-21(19)27(15)3)23(29)13-33-14-24(30)26-16(2)28(4)22-10-8-18(32-6)12-20(22)26/h7-12H,13-14H2,1-6H3
InChIKeyGNSFRAGYCCDSHH-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.10
Rot. Bonds8

About 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone

1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone (PubChem CID 3429472) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone.

Molecular Properties

Compound Name1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
PubChem CID3429472
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
SMILESCOc1ccc2c(c1)c(C(=O)CSCC(=O)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C
InChIInChI=1S/C26H28N2O4S/c1-15-25(19-11-17(31-5)7-9-21(19)27(15)3)23(29)13-33-14-24(30)26-16(2)28(4)22-10-8-18(32-6)12-20(22)26/h7-12H,13-14H2,1-6H3
InChIKeyGNSFRAGYCCDSHH-UHFFFAOYSA-N
XLogP5.10
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714981
2-(cyclopropylamino)-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 96679476
1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
CID 7370847
3-methoxy-1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-2-methylpyridin-4-one
CID 91638253
2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 135476949
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 718268
2-[(2R)-2-ethylpiperidin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 916245
ethane;5-methoxy-1,2,3-trimethylindole
CID 143529502
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[[(1S,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 98114868
6-methoxy-1,2-dimethylindole-3-carboxamide
CID 71165672

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone?
The IUPAC name of 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone (CID 3429472) is 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone.
What is the SMILES notation for 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone?
The canonical SMILES for 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone is COc1ccc2c(c1)c(C(=O)CSCC(=O)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C.
What is the InChIKey of 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone?
The InChIKey is GNSFRAGYCCDSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-15-25(19-11-17(31-5)7-9-21(19)27(15)3)23(29)13-33-14-24(30)26-16(2)28(4)22-10-8-18(32-6)12-20(22)26/h7-12H,13-14H2,1-6H3.
What are the key properties of 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone?
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone has a molecular weight of 464.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone is sourced from PubChem (CID 3429472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).