4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide

C15H22N2O2S — CID 120857918

IUPAC4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCN(Cc2cccc3c2NCC3)CCS1(=O)=O
InChIInChI=1S/C15H22N2O2S/c1-12-6-8-17(9-10-20(12,18)19)11-14-4-2-3-13-5-7-16-15(13)14/h2-4,12,16H,5-11H2,1H3
InChIKeyMFZOUYGYUHDLKB-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.66
Rot. Bonds2

About 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide

4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 120857918) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID120857918
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCN(Cc2cccc3c2NCC3)CCS1(=O)=O
InChIInChI=1S/C15H22N2O2S/c1-12-6-8-17(9-10-20(12,18)19)11-14-4-2-3-13-5-7-16-15(13)14/h2-4,12,16H,5-11H2,1H3
InChIKeyMFZOUYGYUHDLKB-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-indol-7-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 114327059
1-(2,3-dihydro-1H-indol-7-ylmethyl)piperidine-4-sulfonamide;hydrochloride
CID 120848251
1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 114327054
7-[(4-cyclopropylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 114327111
1-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]ethanone
CID 114326996
7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113277962
7-[(3,5-dimethylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113277959
4-(2,3-dihydro-1H-indol-7-ylmethyl)-2,6-dimethylthiomorpholine
CID 113278018
7-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 114327058
7-[(4-tert-butylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 114327101
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-methylpiperazin-2-one
CID 113278010
1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidine-3,4-diol;hydrochloride
CID 120849941

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide (CID 120857918) is 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide is CC1CCN(Cc2cccc3c2NCC3)CCS1(=O)=O.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is MFZOUYGYUHDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12-6-8-17(9-10-20(12,18)19)11-14-4-2-3-13-5-7-16-15(13)14/h2-4,12,16H,5-11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 294.42 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 120857918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).