5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C25H23N5O2S — CID 30836473

IUPAC5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESO=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)N1CCc2ccccc21
InChIInChI=1S/C25H23N5O2S/c31-20(29-15-12-17-8-4-5-11-19(17)29)16-30-24(32)22-23(21(27-30)18-9-2-1-3-10-18)33-25(26-22)28-13-6-7-14-28/h1-5,8-11H,6-7,12-16H2
InChIKeyRVMDHJCZZVSNQB-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.71
Rot. Bonds4

About 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 30836473) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID30836473
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESO=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)N1CCc2ccccc21
InChIInChI=1S/C25H23N5O2S/c31-20(29-15-12-17-8-4-5-11-19(17)29)16-30-24(32)22-23(21(27-30)18-9-2-1-3-10-18)33-25(26-22)28-13-6-7-14-28/h1-5,8-11H,6-7,12-16H2
InChIKeyRVMDHJCZZVSNQB-UHFFFAOYSA-N
XLogP3.71
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 30836473) is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)N1CCc2ccccc21.
What is the InChIKey of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is RVMDHJCZZVSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-20(29-15-12-17-8-4-5-11-19(17)29)16-30-24(32)22-23(21(27-30)18-9-2-1-3-10-18)33-25(26-22)28-13-6-7-14-28/h1-5,8-11H,6-7,12-16H2.
What are the key properties of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 457.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 30836473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).