2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C34H43FN6O2 — CID 155183223

About 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 155183223) has the molecular formula C34H43FN6O2 and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 155183223
• Molecular Formula: C34H43FN6O2
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.34
• IUPAC Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: C/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCN(C4COC4)CC3)c3cccc(F)c3)c2c1)N(C)N
• InChI: InChI=1S/C34H43FN6O2/c1-21(36)33(39(4)37)24-16-31-32(38-18-24)28-9-8-25(34(2,3)42)17-30(28)41(31)29(23-6-5-7-26(35)15-23)14-22-10-12-40(13-11-22)27-19-43-20-27/h5-9,15-18,22,27,29,42H,10-14,19-20,36-37H2,1-4H3/b33-21-
• InChIKey: PBMLBLMSAKHBHG-HWIUFGAZSA-N
• XLogP: 5.10
• TPSA: 105.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 155183223) is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is C/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCN(C4COC4)CC3)c3cccc(F)c3)c2c1)N(C)N.

What is the InChIKey of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is PBMLBLMSAKHBHG-HWIUFGAZSA-N. The full InChI is InChI=1S/C34H43FN6O2/c1-21(36)33(39(4)37)24-16-31-32(38-18-24)28-9-8-25(34(2,3)42)17-30(28)41(31)29(23-6-5-7-26(35)15-23)14-22-10-12-40(13-11-22)27-19-43-20-27/h5-9,15-18,22,27,29,42H,10-14,19-20,36-37H2,1-4H3/b33-21-.

What are the key properties of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 586.76 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 155183223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).