3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline

C41H25N9S — CID 141179427

IUPAC3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline
SMILESc1ccc(-c2c(-c3cccs3)cc3nc(-c4cc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4cccnn4)c3c2-c2ncccn2)nc1
InChIInChI=1S/C41H25N9S/c1-3-12-27-24(10-1)22-32(46-27)40-38(39-25-11-2-4-13-28(25)49-50-39)35(30-15-7-20-45-48-30)36-31(47-40)23-26(33-16-8-21-51-33)34(29-14-5-6-17-42-29)37(36)41-43-18-9-19-44-41/h1-23,46H,(H,49,50)
InChIKeyNEFUWIWJPMOZQN-UHFFFAOYSA-N
MW675.78 g/mol
LogP9.63
Rot. Bonds6

About 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline

3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline (PubChem CID 141179427) has the molecular formula C41H25N9S and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline.

Molecular Properties

Compound Name3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline
PubChem CID141179427
Molecular FormulaC41H25N9S
Molecular Weight675.78 g/mol
Exact Mass675.20
IUPAC Name3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline
SMILESc1ccc(-c2c(-c3cccs3)cc3nc(-c4cc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4cccnn4)c3c2-c2ncccn2)nc1
InChIInChI=1S/C41H25N9S/c1-3-12-27-24(10-1)22-32(46-27)40-38(39-25-11-2-4-13-28(25)49-50-39)35(30-15-7-20-45-48-30)36-31(47-40)23-26(33-16-8-21-51-33)34(29-14-5-6-17-42-29)37(36)41-43-18-9-19-44-41/h1-23,46H,(H,49,50)
InChIKeyNEFUWIWJPMOZQN-UHFFFAOYSA-N
XLogP9.63
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline?
The IUPAC name of 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline (CID 141179427) is 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline.
What is the SMILES notation for 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline?
The canonical SMILES for 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline is c1ccc(-c2c(-c3cccs3)cc3nc(-c4cc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4cccnn4)c3c2-c2ncccn2)nc1.
What is the InChIKey of 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline?
The InChIKey is NEFUWIWJPMOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N9S/c1-3-12-27-24(10-1)22-32(46-27)40-38(39-25-11-2-4-13-28(25)49-50-39)35(30-15-7-20-45-48-30)36-31(47-40)23-26(33-16-8-21-51-33)34(29-14-5-6-17-42-29)37(36)41-43-18-9-19-44-41/h1-23,46H,(H,49,50).
What are the key properties of 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline?
3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline has a molecular weight of 675.78 g/mol, XLogP of 9.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-7-thiophen-2-ylquinoline is sourced from PubChem (CID 141179427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).