5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride

C21H24Cl2N4O2S — CID 16760231

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride
SMILESCl.O.Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11-13,23,27H,5-10H2;1H;1H2
InChIKeyWOPNMKQGAUMAOE-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.10
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride (PubChem CID 16760231) has the molecular formula C21H24Cl2N4O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride
PubChem CID16760231
Molecular FormulaC21H24Cl2N4O2S
Molecular Weight467.42 g/mol
Exact Mass466.10
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride
SMILESCl.O.Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11-13,23,27H,5-10H2;1H;1H2
InChIKeyWOPNMKQGAUMAOE-UHFFFAOYSA-N
XLogP4.10
TPSA86.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride (CID 16760231) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride is Cl.O.Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride?
The InChIKey is WOPNMKQGAUMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11-13,23,27H,5-10H2;1H;1H2.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride has a molecular weight of 467.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indol-2-ol;hydrate;hydrochloride is sourced from PubChem (CID 16760231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).