3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole

C17H23NO2S — CID 11781709

IUPAC3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole
SMILESCCSc1[nH]c2ccccc2c1CC1COC(C)(C)OC1
InChIInChI=1S/C17H23NO2S/c1-4-21-16-14(13-7-5-6-8-15(13)18-16)9-12-10-19-17(2,3)20-11-12/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyHYNVTDCGSNSWQK-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.22
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole

3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole (PubChem CID 11781709) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole
PubChem CID11781709
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole
SMILESCCSc1[nH]c2ccccc2c1CC1COC(C)(C)OC1
InChIInChI=1S/C17H23NO2S/c1-4-21-16-14(13-7-5-6-8-15(13)18-16)9-12-10-19-17(2,3)20-11-12/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyHYNVTDCGSNSWQK-UHFFFAOYSA-N
XLogP4.22
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
2-[(2-ethylsulfanyl-1H-indol-3-yl)methyl]propane-1,3-diol
CID 10890785
[3-(cyclohexylmethyl)-1H-indol-2-yl]-triethylsilane
CID 57475133
8-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 15071480
bis(9H-carbazole);propane
CID 90987002
2-methylsulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 901181
2,3-diethyl-1H-indole;hydrate
CID 70606554
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
CID 10837529
3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
CID 71324136
2-phenylsulfanyl-3-(phenylsulfanylmethyl)-1H-indole
CID 102323349
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole (CID 11781709) is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole is CCSc1[nH]c2ccccc2c1CC1COC(C)(C)OC1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole?
The InChIKey is HYNVTDCGSNSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-4-21-16-14(13-7-5-6-8-15(13)18-16)9-12-10-19-17(2,3)20-11-12/h5-8,12,18H,4,9-11H2,1-3H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole?
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole has a molecular weight of 305.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole is sourced from PubChem (CID 11781709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).