2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole

C45H40N6O2 — CID 135252958

About 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole

2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole (PubChem CID 135252958) has the molecular formula C45H40N6O2 and a molecular weight of 696.86 g/mol. Its IUPAC name is 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
• PubChem CID: 135252958
• Molecular Formula: C45H40N6O2
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.32
• IUPAC Name: 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
• SMILES: C=Cc1c(/C=C\C)n(-c2ccc(C3=NCC(C)(C)O3)nc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C4=NC(C)(C)CO4)nc3)cc12
• InChI: InChI=1S/C45H40N6O2/c1-7-11-38-32(8-2)34-22-28(14-20-40(34)50(38)30-16-18-36(46-24-30)42-48-26-45(5,6)53-42)29-15-21-41-35(23-29)33-12-9-10-13-39(33)51(41)31-17-19-37(47-25-31)43-49-44(3,4)27-52-43/h7-25H,2,26-27H2,1,3-6H3/b11-7-
• InChIKey: COKWBXOYEZLWHM-XFFZJAGNSA-N
• XLogP: 9.97
• TPSA: 78.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?

The IUPAC name of 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole (CID 135252958) is 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole.

What is the SMILES notation for 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?

The canonical SMILES for 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole is C=Cc1c(/C=C\C)n(-c2ccc(C3=NCC(C)(C)O3)nc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C4=NC(C)(C)CO4)nc3)cc12.

What is the InChIKey of 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?

The InChIKey is COKWBXOYEZLWHM-XFFZJAGNSA-N. The full InChI is InChI=1S/C45H40N6O2/c1-7-11-38-32(8-2)34-22-28(14-20-40(34)50(38)30-16-18-36(46-24-30)42-48-26-45(5,6)53-42)29-15-21-41-35(23-29)33-12-9-10-13-39(33)51(41)31-17-19-37(47-25-31)43-49-44(3,4)27-52-43/h7-25H,2,26-27H2,1,3-6H3/b11-7-.

What are the key properties of 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?

2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole has a molecular weight of 696.86 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[9-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]carbazol-3-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-2-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole is sourced from PubChem (CID 135252958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).