5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

C30H30N6 — CID 145252390

About 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (PubChem CID 145252390) has the molecular formula C30H30N6 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145252390
• Molecular Formula: C30H30N6
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.25
• IUPAC Name: 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(C(/C=C\C)=C/C)nccc5[nH]4)c3c2)c1)C(C)C
• InChI: InChI=1S/C30H30N6/c1-6-8-20(7-2)29-25-15-28(34-26(25)11-12-32-29)30-24-14-21(9-10-27(24)35-36-30)22-13-23(17-31-16-22)33-19(5)18(3)4/h6-18,33-34H,5H2,1-4H3,(H,35,36)/b8-6-,20-7+
• InChIKey: UFYIMGCJFVDJLX-JJIYDHLLSA-N
• XLogP: 7.73
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	7.73
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 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (CID 145252390) is 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(C(/C=C\C)=C/C)nccc5[nH]4)c3c2)c1)C(C)C.

What is the InChIKey of 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The InChIKey is UFYIMGCJFVDJLX-JJIYDHLLSA-N. The full InChI is InChI=1S/C30H30N6/c1-6-8-20(7-2)29-25-15-28(34-26(25)11-12-32-29)30-24-14-21(9-10-27(24)35-36-30)22-13-23(17-31-16-22)33-19(5)18(3)4/h6-18,33-34H,5H2,1-4H3,(H,35,36)/b8-6-,20-7+.

What are the key properties of 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine has a molecular weight of 474.61 g/mol, XLogP of 7.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145252390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).