4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane

C14H20N2S — CID 61419750

IUPAC4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane
SMILESc1cc2c(cc1CN1CCCSCC1)CCN2
InChIInChI=1S/C14H20N2S/c1-6-16(7-9-17-8-1)11-12-2-3-14-13(10-12)4-5-15-14/h2-3,10,15H,1,4-9,11H2
InChIKeyUSTUPUAXNCJOHU-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.59
Rot. Bonds2

About 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane

4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane (PubChem CID 61419750) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane
PubChem CID61419750
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane
SMILESc1cc2c(cc1CN1CCCSCC1)CCN2
InChIInChI=1S/C14H20N2S/c1-6-16(7-9-17-8-1)11-12-2-3-14-13(10-12)4-5-15-14/h2-3,10,15H,1,4-9,11H2
InChIKeyUSTUPUAXNCJOHU-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)thiomorpholine
CID 43142581
6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 28776156
6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776130
4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazinane 1,1-dioxide
CID 43581612
6-[(4-propylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776065
5-[(4-tert-butylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 62084010
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 103534936
7-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 115104347
4-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl]morpholine
CID 39233571
3-(2,3-dihydro-1H-indol-5-ylmethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165389
6-[(3-ethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 43584640
(4aR,8aR)-1-(2,3-dihydro-1H-indol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726902

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane (CID 61419750) is 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane is c1cc2c(cc1CN1CCCSCC1)CCN2.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane?
The InChIKey is USTUPUAXNCJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-6-16(7-9-17-8-1)11-12-2-3-14-13(10-12)4-5-15-14/h2-3,10,15H,1,4-9,11H2.
What are the key properties of 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane?
4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane has a molecular weight of 248.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 61419750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).