(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C33H27N5S — CID 145250128

About (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145250128) has the molecular formula C33H27N5S and a molecular weight of 525.68 g/mol. Its IUPAC name is (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145250128
• Molecular Formula: C33H27N5S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.20
• IUPAC Name: (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccsc5)cccc4[nH]3)c2n1)NC(=C)c1ccccc1
• InChI: InChI=1S/C33H27N5S/c1-4-22(18-25(5-2)34-21(3)23-10-7-6-8-11-23)28-14-15-30-32(36-28)33(38-37-30)31-19-27-26(24-16-17-39-20-24)12-9-13-29(27)35-31/h4-20,34-35H,2-3H2,1H3,(H,37,38)/b22-4+,25-18+
• InChIKey: XJOWGOPBPJPBQV-JHVANQSPSA-N
• XLogP: 8.57
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145250128) is (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccsc5)cccc4[nH]3)c2n1)NC(=C)c1ccccc1.

What is the InChIKey of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is XJOWGOPBPJPBQV-JHVANQSPSA-N. The full InChI is InChI=1S/C33H27N5S/c1-4-22(18-25(5-2)34-21(3)23-10-7-6-8-11-23)28-14-15-30-32(36-28)33(38-37-30)31-19-27-26(24-16-17-39-20-24)12-9-13-29(27)35-31/h4-20,34-35H,2-3H2,1H3,(H,37,38)/b22-4+,25-18+.

What are the key properties of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 525.68 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145250128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).