5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine

C29H34N4 — CID 145245748

About 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine

5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine (PubChem CID 145245748) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145245748
• Molecular Formula: C29H34N4
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.28
• IUPAC Name: 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(CC(C)C)Nc1cncc(C(/C=C(\C(=C)NC)C(=C)c2cc3ccccc3[nH]2)=C/C)c1
• InChI: InChI=1S/C29H34N4/c1-8-23(25-14-26(18-31-17-25)32-20(4)13-19(2)3)15-27(22(6)30-7)21(5)29-16-24-11-9-10-12-28(24)33-29/h8-12,14-19,30,32-33H,4-6,13H2,1-3,7H3/b23-8+,27-15-
• InChIKey: OWWPZUZSRRGYGK-IZEITQFLSA-N
• XLogP: 7.31
• TPSA: 52.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine (CID 145245748) is 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine is C=C(CC(C)C)Nc1cncc(C(/C=C(\C(=C)NC)C(=C)c2cc3ccccc3[nH]2)=C/C)c1.

What is the InChIKey of 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?

The InChIKey is OWWPZUZSRRGYGK-IZEITQFLSA-N. The full InChI is InChI=1S/C29H34N4/c1-8-23(25-14-26(18-31-17-25)32-20(4)13-19(2)3)15-27(22(6)30-7)21(5)29-16-24-11-9-10-12-28(24)33-29/h8-12,14-19,30,32-33H,4-6,13H2,1-3,7H3/b23-8+,27-15-.

What are the key properties of 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?

5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine has a molecular weight of 438.62 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-5-[1-(1H-indol-2-yl)ethenyl]-6-(methylamino)hepta-2,4,6-trien-3-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145245748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).