6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one

C23H28ClN5O2 — CID 126913975

IUPAC6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)n1
InChIInChI=1S/C23H28ClN5O2/c1-23(2,3)20-6-7-21(30)29(26-20)13-10-27-8-11-28(12-9-27)22(31)19-15-16-14-17(24)4-5-18(16)25-19/h4-7,14-15,25H,8-13H2,1-3H3
InChIKeyTUNCWJWCJQCEMI-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.13
Rot. Bonds4

About 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126913975) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126913975
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)n1
InChIInChI=1S/C23H28ClN5O2/c1-23(2,3)20-6-7-21(30)29(26-20)13-10-27-8-11-28(12-9-27)22(31)19-15-16-14-17(24)4-5-18(16)25-19/h4-7,14-15,25H,8-13H2,1-3H3
InChIKeyTUNCWJWCJQCEMI-UHFFFAOYSA-N
XLogP3.13
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913336
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
6-tert-butyl-2-[2-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913973
6-tert-butyl-2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913907
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913977
6-tert-butyl-2-[[1-(1H-indole-2-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927610
6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
CID 66598419
(5-chloro-1H-indol-2-yl)-[4-[(2-fluoro-4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 122434958
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 46376388
(5-chloro-1H-indol-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46556347
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one (CID 126913975) is 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is TUNCWJWCJQCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-23(2,3)20-6-7-21(30)29(26-20)13-10-27-8-11-28(12-9-27)22(31)19-15-16-14-17(24)4-5-18(16)25-19/h4-7,14-15,25H,8-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 441.96 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126913975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).