(3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C34H35N5S — CID 145252223

About (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252223) has the molecular formula C34H35N5S and a molecular weight of 545.76 g/mol. Its IUPAC name is (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252223
• Molecular Formula: C34H35N5S
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.26
• IUPAC Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C(=C)C)s5)nccc4[nH]3)c2c1)NC(=C)CCCC
• InChI: InChI=1S/C34H35N5S/c1-7-10-11-22(6)36-25(9-3)18-23(8-2)24-12-13-29-26(19-24)33(39-38-29)30-20-27-28(37-30)16-17-35-34(27)32-15-14-31(40-32)21(4)5/h8-9,12-20,36-37H,3-4,6-7,10-11H2,1-2,5H3,(H,38,39)/b23-8+,25-18+
• InChIKey: FTSQIRDVXHDKAS-VEVCLTAQSA-N
• XLogP: 9.63
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	9.63
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-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252223) is (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C(=C)C)s5)nccc4[nH]3)c2c1)NC(=C)CCCC.

What is the InChIKey of (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is FTSQIRDVXHDKAS-VEVCLTAQSA-N. The full InChI is InChI=1S/C34H35N5S/c1-7-10-11-22(6)36-25(9-3)18-23(8-2)24-12-13-29-26(19-24)33(39-38-29)30-20-27-28(37-30)16-17-35-34(27)32-15-14-31(40-32)21(4)5/h8-9,12-20,36-37H,3-4,6-7,10-11H2,1-2,5H3,(H,38,39)/b23-8+,25-18+.

What are the key properties of (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 545.76 g/mol, XLogP of 9.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).