1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol

C21H25NOS — CID 70692727

IUPAC1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol
SMILESCCc1cccc2ccn(CC(O)CSc3cc(C)cc(C)c3)c12
InChIInChI=1S/C21H25NOS/c1-4-17-6-5-7-18-8-9-22(21(17)18)13-19(23)14-24-20-11-15(2)10-16(3)12-20/h5-12,19,23H,4,13-14H2,1-3H3
InChIKeyQSHCQGQZUCCVDY-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.97
Rot. Bonds6

About 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol

1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol (PubChem CID 70692727) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol
PubChem CID70692727
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol
SMILESCCc1cccc2ccn(CC(O)CSc3cc(C)cc(C)c3)c12
InChIInChI=1S/C21H25NOS/c1-4-17-6-5-7-18-8-9-22(21(17)18)13-19(23)14-24-20-11-15(2)10-16(3)12-20/h5-12,19,23H,4,13-14H2,1-3H3
InChIKeyQSHCQGQZUCCVDY-UHFFFAOYSA-N
XLogP4.97
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-7-ethylindole
CID 116618758
3-[7-(propylaminomethyl)indol-1-yl]propane-1,2-diol
CID 102914318
2-(7-ethylindol-1-yl)acetic acid
CID 28602716
1-[7-(propylaminomethyl)indol-1-yl]propan-2-ol
CID 102914360
4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline
CID 43169098
7-ethyl-1-prop-2-ynylindole
CID 116618856
7-ethyl-1-(3-methylsulfanylpropyl)indole
CID 116618726
2-methyl-3-[7-(methylaminomethyl)indol-1-yl]propanamide
CID 102913928
ethyl 3-(7-ethylindol-1-yl)propanoate
CID 43365480
4-[(7-ethylindol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62273625
N-ethyl-2-(7-ethylindol-1-yl)ethanamine
CID 62562665
7-ethyl-1-(2-propoxyethyl)indole
CID 106458036

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol (CID 70692727) is 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol is CCc1cccc2ccn(CC(O)CSc3cc(C)cc(C)c3)c12.
What is the InChIKey of 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol?
The InChIKey is QSHCQGQZUCCVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-4-17-6-5-7-18-8-9-22(21(17)18)13-19(23)14-24-20-11-15(2)10-16(3)12-20/h5-12,19,23H,4,13-14H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol?
1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol has a molecular weight of 339.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)sulfanyl-3-(7-ethylindol-1-yl)propan-2-ol is sourced from PubChem (CID 70692727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).