N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C34H30N6 — CID 145253666

About N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 145253666) has the molecular formula C34H30N6 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 145253666
• Molecular Formula: C34H30N6
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3ccc(-c4cncc(CNCc5ccccc5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C34H30N6/c1-3-7-29(26-12-14-35-15-13-26)30-18-33(38-23(30)2)34-31-17-27(10-11-32(31)39-40-34)28-16-25(21-37-22-28)20-36-19-24-8-5-4-6-9-24/h3-18,21-22,36,38H,1,19-20H2,2H3,(H,39,40)/b29-7-
• InChIKey: SVCBSWYRWSKWJL-BPQMRJFZSA-N
• XLogP: 7.23
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	7.23
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 N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 145253666) is N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3ccc(-c4cncc(CNCc5ccccc5)c4)cc23)[nH]c1C.

What is the InChIKey of N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is SVCBSWYRWSKWJL-BPQMRJFZSA-N. The full InChI is InChI=1S/C34H30N6/c1-3-7-29(26-12-14-35-15-13-26)30-18-33(38-23(30)2)34-31-17-27(10-11-32(31)39-40-34)28-16-25(21-37-22-28)20-36-19-24-8-5-4-6-9-24/h3-18,21-22,36,38H,1,19-20H2,2H3,(H,39,40)/b29-7-.

What are the key properties of N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 522.66 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 145253666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).