6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole

C18H21NOS — CID 174356076

IUPAC6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccc(OCC3=CCCC=CS3)cc2[nH]1
InChIInChI=1S/C18H21NOS/c1-13(2)17-10-14-7-8-15(11-18(14)19-17)20-12-16-6-4-3-5-9-21-16/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyGSKYWWJJWRIWTO-UHFFFAOYSA-N
MW299.44 g/mol
LogP5.59
Rot. Bonds4

About 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole

6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole (PubChem CID 174356076) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole
PubChem CID174356076
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccc(OCC3=CCCC=CS3)cc2[nH]1
InChIInChI=1S/C18H21NOS/c1-13(2)17-10-14-7-8-15(11-18(14)19-17)20-12-16-6-4-3-5-9-21-16/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyGSKYWWJJWRIWTO-UHFFFAOYSA-N
XLogP5.59
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole
CID 171519310
6-[(1-methyltriazol-4-yl)methoxy]-2-propan-2-yl-1H-indole
CID 171518761
2,6-di(propan-2-yl)-1H-indole
CID 59835911
6-chloro-2-propan-2-yl-1H-indole;ethane
CID 176573496
5-chloro-6-(2-cyclopropylethoxy)-2-propan-2-yl-1H-indole
CID 171731942
2,5,6-tri(propan-2-yl)-1H-indole
CID 134294534
7-ethoxy-1H-quinolin-2-one
CID 123474288
2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium
CID 5211135
[5-(2-propan-2-yl-1H-indol-6-yl)pyrazin-2-yl]methanamine
CID 176926250
7-(5-methylhexoxy)-1H-quinolin-2-one
CID 137474488
6-(2-methylpropoxy)-1H-indole-2-carboxylic acid
CID 3548668
3-(6-methoxy-1H-indol-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 58088610

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The IUPAC name of 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole (CID 174356076) is 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole.
What is the SMILES notation for 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The canonical SMILES for 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole is CC(C)c1cc2ccc(OCC3=CCCC=CS3)cc2[nH]1.
What is the InChIKey of 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The InChIKey is GSKYWWJJWRIWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(2)17-10-14-7-8-15(11-18(14)19-17)20-12-16-6-4-3-5-9-21-16/h5-11,13,19H,3-4,12H2,1-2H3.
What are the key properties of 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole?
6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole has a molecular weight of 299.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydrothiepin-2-ylmethoxy)-2-propan-2-yl-1H-indole is sourced from PubChem (CID 174356076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).