2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C24H19ClN5O2S+ — CID 42581707

IUPAC2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3[nH+]c4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H18ClN5O2S/c1-13-22-19(28-30(23(22)32)24-27-18-4-2-3-5-20(18)33-24)11-21(31)29(13)9-8-14-12-26-17-7-6-15(25)10-16(14)17/h2-7,10-12,26,28H,8-9H2,1H3/p+1
InChIKeyJISGRJRKXWMFGV-UHFFFAOYSA-O
MW476.97 g/mol
LogP4.20
Rot. Bonds4

About 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 42581707) has the molecular formula C24H19ClN5O2S+ and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID42581707
Molecular FormulaC24H19ClN5O2S+
Molecular Weight476.97 g/mol
Exact Mass476.09
IUPAC Name2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3[nH+]c4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H18ClN5O2S/c1-13-22-19(28-30(23(22)32)24-27-18-4-2-3-5-20(18)33-24)11-21(31)29(13)9-8-14-12-26-17-7-6-15(25)10-16(14)17/h2-7,10-12,26,28H,8-9H2,1H3/p+1
InChIKeyJISGRJRKXWMFGV-UHFFFAOYSA-O
XLogP4.20
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-fluorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42582120
2-(4-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42582267
3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
CID 4874426
5-chloro-3-[2-(2-ethylphenyl)ethyl]-1H-indole
CID 90747819
2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
CID 1496844
2-(4-chlorophenyl)-5-ethyl-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66494735
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
5-butyl-4-methyl-2-phenyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 5296574
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
4-(5-chloro-1H-indol-3-yl)butane-1,2-diamine
CID 57176365

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 42581707) is 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3[nH+]c4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is JISGRJRKXWMFGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18ClN5O2S/c1-13-22-19(28-30(23(22)32)24-27-18-4-2-3-5-20(18)33-24)11-21(31)29(13)9-8-14-12-26-17-7-6-15(25)10-16(14)17/h2-7,10-12,26,28H,8-9H2,1H3/p+1.
What are the key properties of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 476.97 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 42581707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).