(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine

C34H35N7 — CID 145246256

About (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine (PubChem CID 145246256) has the molecular formula C34H35N7 and a molecular weight of 541.70 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145246256
• Molecular Formula: C34H35N7
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.30
• IUPAC Name: (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-n4cnc(C)c4)cncc3[nH]2)n[nH]/c1=C/C)CNCc1ccccc1
• InChI: InChI=1S/C34H35N7/c1-6-25(17-35-18-26-12-10-9-11-13-26)15-27(7-2)23(4)14-29-30(8-3)39-40-34(29)31-16-28-32(38-31)19-36-20-33(28)41-21-24(5)37-22-41/h6-16,19-22,35,38-39H,1,4,17-18H2,2-3,5H3/b25-15+,27-7+,29-14+,30-8+
• InChIKey: WLCOOESUVAECCM-FQPKTKTBSA-N
• XLogP: 5.43
• TPSA: 87.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine (CID 145246256) is (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-n4cnc(C)c4)cncc3[nH]2)n[nH]/c1=C/C)CNCc1ccccc1.

What is the InChIKey of (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine?

The InChIKey is WLCOOESUVAECCM-FQPKTKTBSA-N. The full InChI is InChI=1S/C34H35N7/c1-6-25(17-35-18-26-12-10-9-11-13-26)15-27(7-2)23(4)14-29-30(8-3)39-40-34(29)31-16-28-32(38-31)19-36-20-33(28)41-21-24(5)37-22-41/h6-16,19-22,35,38-39H,1,4,17-18H2,2-3,5H3/b25-15+,27-7+,29-14+,30-8+.

What are the key properties of (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine has a molecular weight of 541.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145246256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).