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

C21H23ClN4OS — CID 59116256

IUPAC(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol
SMILESO[C@@H]1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H23ClN4OS/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/h1-4,11,13,20,23,27H,5-10,12H2/t20-/m1/s1
InChIKeyNNSAGKMSGLTGPJ-HXUWFJFHSA-N
MW414.96 g/mol
LogP3.60
Rot. Bonds4

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

(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol (PubChem CID 59116256) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol.

Molecular Properties

Compound Name(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol
PubChem CID59116256
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol
SMILESO[C@@H]1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H23ClN4OS/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/h1-4,11,13,20,23,27H,5-10,12H2/t20-/m1/s1
InChIKeyNNSAGKMSGLTGPJ-HXUWFJFHSA-N
XLogP3.60
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol?
The IUPAC name of (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol (CID 59116256) is (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol.
What is the SMILES notation for (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol?
The canonical SMILES for (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol is O[C@@H]1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.
What is the InChIKey of (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol?
The InChIKey is NNSAGKMSGLTGPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23ClN4OS/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/h1-4,11,13,20,23,27H,5-10,12H2/t20-/m1/s1.
What are the key properties of (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol?
(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol has a molecular weight of 414.96 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol is sourced from PubChem (CID 59116256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).