3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol

C30H35ClN4O2 — CID 11620576

About 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol

3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 11620576) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 11620576
• Molecular Formula: C30H35ClN4O2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1
• InChI: InChI=1S/C30H35ClN4O2/c1-2-3-6-20-37-24-13-10-22(11-14-24)28-16-17-29(25-8-4-5-9-26(25)31)35(28)21-23-12-15-27(30(32)34-23)33-18-7-19-36/h4-5,8-17,33,36H,2-3,6-7,18-21H2,1H3,(H2,32,34)
• InChIKey: PBMMEMHFZBWZEJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 85.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol (CID 11620576) is 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol is CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1.

What is the InChIKey of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol?

The InChIKey is PBMMEMHFZBWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-2-3-6-20-37-24-13-10-22(11-14-24)28-16-17-29(25-8-4-5-9-26(25)31)35(28)21-23-12-15-27(30(32)34-23)33-18-7-19-36/h4-5,8-17,33,36H,2-3,6-7,18-21H2,1H3,(H2,32,34).

What are the key properties of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol?

3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 519.09 g/mol, XLogP of 6.86, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 11620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).