propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

C22H19Cl2N3O2S — CID 156647566

IUPACpropyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCCCOC(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C22H19Cl2N3O2S/c1-2-7-29-21(28)15-10-27(22-26-17-6-4-13(24)9-19(17)30-22)11-18-20(15)14-8-12(23)3-5-16(14)25-18/h3-6,8-9,15,25H,2,7,10-11H2,1H3
InChIKeyCGHOCKHDHVCNJF-UHFFFAOYSA-N
MW460.39 g/mol
LogP6.14
Rot. Bonds4

About propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 156647566) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namepropyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID156647566
Molecular FormulaC22H19Cl2N3O2S
Molecular Weight460.39 g/mol
Exact Mass459.06
IUPAC Namepropyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCCCOC(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C22H19Cl2N3O2S/c1-2-7-29-21(28)15-10-27(22-26-17-6-4-13(24)9-19(17)30-22)11-18-20(15)14-8-12(23)3-5-16(14)25-18/h3-6,8-9,15,25H,2,7,10-11H2,1H3
InChIKeyCGHOCKHDHVCNJF-UHFFFAOYSA-N
XLogP6.14
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
CID 155519233
[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
CID 156647547
6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
CID 155532367
methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647596
[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
CID 156647564
4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
CID 156647567
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648

Frequently Asked Questions

What is the IUPAC name of propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 156647566) is propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is CCCOC(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is CGHOCKHDHVCNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-2-7-29-21(28)15-10-27(22-26-17-6-4-13(24)9-19(17)30-22)11-18-20(15)14-8-12(23)3-5-16(14)25-18/h3-6,8-9,15,25H,2,7,10-11H2,1H3.
What are the key properties of propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 460.39 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 156647566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).