(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine

C30H28FN5 — CID 137087673

About (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine

(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine (PubChem CID 137087673) has the molecular formula C30H28FN5 and a molecular weight of 477.59 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
• PubChem CID: 137087673
• Molecular Formula: C30H28FN5
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.23
• IUPAC Name: (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)CN(C)C
• InChI: InChI=1S/C30H28FN5/c1-5-19(18-36(3)4)13-20(6-2)22-9-12-27-25(14-22)30(35-34-27)28-15-24-26(16-32-17-29(24)33-28)21-7-10-23(31)11-8-21/h5-17,33H,1,18H2,2-4H3,(H,34,35)/b19-13+,20-6+
• InChIKey: HIZORJOXHXOZRF-FIFHFBGTSA-N
• XLogP: 6.99
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
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 (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine (CID 137087673) is (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine.

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

The canonical SMILES for (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)CN(C)C.

What is the InChIKey of (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

The InChIKey is HIZORJOXHXOZRF-FIFHFBGTSA-N. The full InChI is InChI=1S/C30H28FN5/c1-5-19(18-36(3)4)13-20(6-2)22-9-12-27-25(14-22)30(35-34-27)28-15-24-26(16-32-17-29(24)33-28)21-7-10-23(31)11-8-21/h5-17,33H,1,18H2,2-4H3,(H,34,35)/b19-13+,20-6+.

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

(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine has a molecular weight of 477.59 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine is sourced from PubChem (CID 137087673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).